5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 731237
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: N(C(=O)c1sc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C27H31N3O3S/c1-20-9-14-25(34-20)27(32)30(24-8-2-3-16-29-26(24)31)19-22-10-12-23(13-11-22)33-17-5-7-21-6-4-15-28-18-21/h4,6,9-15,18,24H,2-3,5,7-8,16-17,19H2,1H3,(H,29,31)/t24-/m0/s1
• InChIKey: UBYPJJFMWLEORW-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.314569
• LogD (pH = 7.4): 4.588388
• Log P: 4.593852
• 摩尔折射率: 134.4543 cm^3
• 极化性: 51.375576 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.69
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9