4-hydroxy-4-(methanesulfonamidomethyl)-N-(3-methoxyphenyl)azepane-1-carboxamide

• ChemBase编号: 457207
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)Nc2cc(OC)ccc2)CCC1)O)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O5S/c1-24-14-6-3-5-13(11-14)18-15(20)19-9-4-7-16(21,8-10-19)12-17-25(2,22)23/h3,5-6,11,17,21H,4,7-10,12H2,1-2H3,(H,18,20)
• InChIKey: KMMCEIJHOXWTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(methanesulfonamidomethyl)-N-(3-methoxyphenyl)azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(methanesulfonamidomethyl)-N-(3-methoxyphenyl)azepane-1-carboxamide
• 别名: 4-hydroxy-N-(3-methoxyphenyl)-4-{[(methylsulfonyl)amino]methyl}-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.957523
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.55682933
• LogD (pH = 7.4): -0.55788016
• Log P: -0.5568159
• 摩尔折射率: 95.1074 cm^3
• 极化性: 37.04635 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.29
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4