5-[(dimethylsulfamoyl)amino]-N-(1H-indol-2-ylmethyl)-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 742108
• 分子式: C24H30N6O3S
• 平均质量: 482.5984
• 单一同位素质量: 482.21000985
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2[nH]c3c(c2)cccc3)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H30N6O3S/c1-15(2)10-22-27-21-13-17(28-34(32,33)29(3)4)12-19(23(21)30(22)5)24(31)25-14-18-11-16-8-6-7-9-20(16)26-18/h6-9,11-13,15,26,28H,10,14H2,1-5H3,(H,25,31)
• InChIKey: KJKIJDCNDVYVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylsulfamoyl)amino]-N-(1H-indol-2-ylmethyl)-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-[(dimethylsulfamoyl)amino]-N-(1H-indol-2-ylmethyl)-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-{[(dimethylamino)sulfonyl]amino}-N-(1H-indol-2-ylmethyl)-2-isobutyl-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.44851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7809937
• LogD (pH = 7.4): 2.2064235
• Log P: 2.220358
• 摩尔折射率: 132.8854 cm^3
• 极化性: 53.67299 Å^3
• 极化表面积: 112.12 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: 6
• 质子供体: 3
• Log P: 3.74
• LOG S: -6.92
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5