![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-ọkan, 2-[[bis (4-methoxy phenyl) phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-ọkan, 2-[[bis (4-methoxy phenyl) phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR) - (9CI, ACI) Aworan ti a ṣe afihan](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-ọkan, 2-[[bis (4-methoxy phenyl) phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 542.58 | - |
| Oju Ise (Asọtẹlẹ) | 692,9 ± 65,0 °C | Tẹ: 760 Torr |
| iwuwo (Asọtẹlẹ) | 1,33 ± 0,1 g / cm3 | Iwọn otutu: 20 °C;Tẹ: 760 Torr |
| pKa (Asọtẹlẹ) | 12.51 ± 0.60 | Pupọ Epo otutu: 25 °C |
SILES Canonical O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C (OC [C @ H] 1O[C @ @] 2 ([C @] ([C @ @ H] 1O)(OC=3N2C=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChi
InChi=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-) 7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
InChi Key
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Oruko miiran fun nkan yii
(2R,3R,3aS,9aR)-2-[[Bis (4-methoxyphenyl) phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a]pyrimidin-6-ọkan (ACI)
Spectra wa
1H NMR
13C NMR
Ibi
| Awọn ohun-ini ti o wa |
| Ti ibi |
| Kemikali |
| iwuwo |
| Lipinski |
| Ilana Jẹmọ |
| Gbona |
Ti ibi
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 2800 | pH 1;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 2;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 3;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 4;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 5;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 6;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 7;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 8;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2800 | pH 9;Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2790 | pH 10;Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikali
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 10200 | pH 1;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 2;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 3;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 4;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 5;Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 10200 | pH 6;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 7;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 8;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 9;Iwọn otutu: 25 °C | (1) ACD |
| Koc | 10200 | pH 10;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 1;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 2;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 3;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 4;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 5;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 6;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 7;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 8;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 9;Iwọn otutu: 25 °C | (1) ACD |
| logD | 4.84 | pH 10;Iwọn otutu: 25 °C | (1) ACD |
| logP | 4.839 ± 0.618 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isoju Agbekale | 3.6 x 10-4 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 1;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 2;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 3;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 4;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 5;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 6;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 7;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 8;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 9;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | pH 10;Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3.6 x 10-4 g/L | Omi ti a ko fi silẹ pH 7.00;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 6.6 x 10-7 mol/L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 1;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 2;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 3;Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 4;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 5;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 6;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 7;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 8;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | pH 9;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6,7 x 10-7 mol/L | pH 10;Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.6 x 10-7 mol/L | Omi ti a ko fi silẹ pH 7.00;Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 542.58 | ||
| pKa | 12.51 ± 0.60 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | -4,38 ± 0,60 | Pupọ Ipilẹ otutu: 25 °C | (1) ACD |
| Oru Ipa | 3,73 x 10-20 Torr | Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
iwuwo
| Ohun ini | Iye | Ipo | Orisun |
| iwuwo | 1,33 ± 0,1 g / cm3 | Iwọn otutu: 20 °C;Tẹ: 760 Torr | (1) ACD |
| Iwọn didun Molar | 404,9 ± 7,0 cm3 / mol | Iwọn otutu: 20 °C;Tẹ: 760 Torr | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ohun ini | Iye | Ipo | Orisun |
| Larọwọto Rotatable Bonds | 9 | (1) ACD | |
| H Awọn olugba | 9 | (1) ACD | |
| H Awọn oluranlọwọ | 1 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 10 | (1) ACD | |
| logP | 4.839 ± 0.618 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 542.58 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Ilana Jẹmọ
| Ohun ini | Iye | Ipo | Orisun |
| Pola dada Area | 99.1 A2 | (1) ACD | |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gbona
| Ohun ini | Iye | Ipo | Orisun |
| Ojuami farabale | 692,9 ± 65,0 °C | Tẹ: 760 Torr | (1) ACD |
| Enthalpy ti Vaporization | 106,61 ± 3,0 kJ / mol | Tẹ: 760 Torr | (1) ACD |
| Oju filaṣi | 372,8 ± 34,3 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1H NMR
13C NMR
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