N-[1-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide

• ChemBase编号: 406047
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c(nc2c1c(C(=O)N1CCCC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC1)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O3S/c1-3-29(27,28)23-16-13-17(21(26)25-11-7-8-12-25)19-18(14-16)22-20(24(19)2)15-9-5-4-6-10-15/h4-6,9-10,13-14,23H,3,7-8,11-12H2,1-2H3
• InChIKey: RIZBCAXKXBCIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[1-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-1,3-benzodiazol-5-yl]ethanesulfonamide
• 别名: N-[1-methyl-2-phenyl-7-(1-pyrrolidinylcarbonyl)-1H-benzimidazol-5-yl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.462538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.007637
• LogD (pH = 7.4): 2.060459
• Log P: 2.0938766
• 摩尔折射率: 122.9352 cm^3
• 极化性: 45.12543 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 2.87
• LOG S: -4.63
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3