N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1,2-dimethyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 488484
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(S(=O)(=O)NCc2cc3c4c([nH]c3cc2)CCCCCC4)nc(n(c1)C)C
• Canonical SMILES: Cc1nc(cn1C)S(=O)(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C20H26N4O2S/c1-14-22-20(13-24(14)2)27(25,26)21-12-15-9-10-19-17(11-15)16-7-5-3-4-6-8-18(16)23-19/h9-11,13,21,23H,3-8,12H2,1-2H3
• InChIKey: DFLNCQMMQJXDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1,2-dimethylimidazole-4-sulfonamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.761683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5503864
• LogD (pH = 7.4): 3.5374236
• Log P: 3.5544012
• 摩尔折射率: 108.1331 cm^3
• 极化性: 42.74702 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.7
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3