![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl) phenylmethyl]-2′- O-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl) phenylmethyl]-2′- O-methyl- (9CI, ACI) Aworan Afihan](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl) phenylmethyl]-2′- O-methyl- (9CI, ACI)
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 687.74 | - |
| iwuwo (Asọtẹlẹ) | 1,32 ± 0,1 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr |
| pKa (Asọtẹlẹ) | 7,87 ± 0,43 | Pupọ Epo otutu: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3OC)C=7C=CC=CC7
ISOMERIC SMILES
C
InChi
InChi=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9) -13-26,28-16-20-30(48-2)21-17-28)50-22-31-33(45)34(49-3)38(51-) 31)44-24-42-32-35(40-23-41-36(32)44)43-37(46)25-10-6-4-7-11-25/ h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40,41,43,46)/t31-,33-,
34-,38- / m1 / s1
InChi Key
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Oruko miiran fun Ohun elo yii
N-Benzoyl-5′-O-[bis(4-methoxyphenyl) phenylmethyl]-2′-O-methyladenosine (ACI)
Spectra wa
1H NMR
13C NMR
Ibi
Awọn ohun-ini ti o wa
Ti ibi
Kemikali
iwuwo
Lipinski
Ilana Jẹmọ
Ti ibi
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 47800 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,63 x 105 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2.16 x 105 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2.23 x 105 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2.23 x 105 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2.18 x 105 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,79 x 105 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 64900 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 10600 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 3110 | 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 | 50200 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 2.26 x 105 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 2.29 x 105 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 68000 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 11200 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3260 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logD | 6.67 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.21 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.33 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.34 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.34 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.33 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.25 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| logD | 6.80 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| logD | 6.02 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| logD | 5.49 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logP | 7.344 ± 0.723 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isoju Agbekale | 2,7 x 10-6 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1,2 x 10-5 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3,7 x 10-6 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 2,8 x 10-6 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 2,8 x 10-6 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 2,8 x 10-6 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 2,8 x 10-6 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3,4 x 10-6 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 9.6 x 10-6 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.7 x 10-5 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1,9 x 10-4 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 3,4 x 10-6 g/L | Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 3.9 x 10-9 mol/L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,8 x 10-8 mol/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 5.4 x 10-9 mol/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 4.1 x 10-9 mol/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 4.0 x 10-9 mol/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 4.0 x 10-9 mol/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 4.0 x 10-9 mol/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 4.9 x 10-9 mol/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,4 x 10-8 mol/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 8.3 x 10-8 mol/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2,8 x 10-7 mol/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 4.9 x 10-9 mol/L | Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 687.74 | ||
| pKa | 7,87 ± 0,43 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | 1.39 ± 0.10 | Pupọ Ipilẹ 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 | 1,32 ± 0,1 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
| Iwọn didun Molar | 518,5 ± 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 | 12 | (1) ACD | |
| H Awọn olugba | 12 | (1) ACD | |
| H Awọn oluranlọwọ | 2 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 14 | (1) ACD | |
| logP | 7.344 ± 0.723 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 687.74 |
(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 | 139 A2 | (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
Spectra wa
13C NMR
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