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

• ChemBase编号: 483164
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1)c1cccs1
• InChI: InChI=1S/C24H25N3O3S/c28-23-21(7-2-4-14-26-23)27(24(29)22-8-5-15-31-22)16-18-9-11-20(12-10-18)30-17-19-6-1-3-13-25-19/h1,3,5-6,8-13,15,21H,2,4,7,14,16-17H2,(H,26,28)/t21-/m0/s1
• InChIKey: VZCMDWMGYSQVEI-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2883587
• LogD (pH = 7.4): 3.2961328
• Log P: 3.2962332
• 摩尔折射率: 119.5198 cm^3
• 极化性: 46.00979 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.78
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7