N-(2,3-dihydro-1H-inden-1-yl)-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 685187
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NC2c3c(CC2)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)NC1CCc2c1cccc2)C
• InChI: InChI=1S/C24H31N5O3S/c1-15(2)12-22-25-21-14-17(27-33(31,32)28(3)4)13-19(23(21)29(22)5)24(30)26-20-11-10-16-8-6-7-9-18(16)20/h6-9,13-15,20,27H,10-12H2,1-5H3,(H,26,30)
• InChIKey: DIPGUIPZCVPMNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3074627
• LogD (pH = 7.4): 2.7319226
• Log P: 2.745819
• 摩尔折射率: 129.5022 cm^3
• 极化性: 51.4218 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.16
• LOG S: -6.7
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4