N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(2-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 357969
• 分子式: C31H38N2O6S
• 平均质量: 566.70822
• 单一同位素质量: 566.24505795
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCc1c(OC)cccc1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)CCc2ccccc2OC)cc(c1OCCc1ccsc1)OC
• InChI: InChI=1S/C31H38N2O6S/c1-36-26-10-5-4-8-24(26)11-12-29(34)33(25-9-6-7-15-32-31(25)35)20-23-18-27(37-2)30(28(19-23)38-3)39-16-13-22-14-17-40-21-22/h4-5,8,10,14,17-19,21,25H,6-7,9,11-13,15-16,20H2,1-3H3,(H,32,35)/t25-/m0/s1
• InChIKey: CGBGXPBCARKNQQ-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(2-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(2-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-3-(2-methoxyphenyl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.652631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5403757
• LogD (pH = 7.4): 4.5403757
• Log P: 4.5403757
• 摩尔折射率: 155.2118 cm^3
• 极化性: 60.118706 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.7
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 10