N-({4-hydroxy-1-[2-(1H-indol-3-yl)acetyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 431944
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)Cc2c[nH]c3c2cccc3)CCC1)O)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNS(=O)(=O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H25N3O4S/c1-26(24,25)20-13-18(23)7-4-9-21(10-8-18)17(22)11-14-12-19-16-6-3-2-5-15(14)16/h2-3,5-6,12,19-20,23H,4,7-11,13H2,1H3
• InChIKey: RNIYSGLTGAYTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(1H-indol-3-yl)acetyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(1H-indol-3-yl)acetyl]azepan-4-yl}methyl)methanesulfonamide
• 别名: N-{[4-hydroxy-1-(1H-indol-3-ylacetyl)-4-azepanyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.37375528
• LogD (pH = 7.4): -0.374805
• Log P: -0.3737418
• 摩尔折射率: 99.3208 cm^3
• 极化性: 40.360138 Å^3
• 极化表面积: 102.5 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: 4
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 4