N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 656846
• 分子式: C27H30N2O5S
• 平均质量: 494.6025
• 单一同位素质量: 494.18754307
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2cccs2)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C27H30N2O5S/c1-32-22-14-20(15-23(16-22)33-2)18-34-21-10-8-19(9-11-21)17-29(27(31)25-7-5-13-35-25)24-6-3-4-12-28-26(24)30/h5,7-11,13-16,24H,3-4,6,12,17-18H2,1-2H3,(H,28,30)/t24-/m0/s1
• InChIKey: HTCCQSCONKJOIL-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.636338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.117091
• LogD (pH = 7.4): 4.117091
• Log P: 4.117091
• 摩尔折射率: 135.1253 cm^3
• 极化性: 51.953022 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.05
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7