1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-indole-6-carboxamide

• ChemBase编号: 336536
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cc2n(ccc2cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H23N3O3S/c1-15-4-8-18(9-5-15)27(25,26)22-12-3-11-21-20(24)17-7-6-16-10-13-23(2)19(16)14-17/h4-10,13-14,22H,3,11-12H2,1-2H3,(H,21,24)
• InChIKey: HQYHNFSEHMNOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]indole-6-carboxamide
• 别名: 1-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.403897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.574804
• LogD (pH = 7.4): 2.5744278
• Log P: 2.574809
• 摩尔折射率: 107.0665 cm^3
• 极化性: 42.278175 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6