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

• ChemBase编号: 581682
• 分子式: C25H32N6O3S
• 平均质量: 496.62498
• 单一同位素质量: 496.22565991
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCCc2c[nH]c3c2cccc3)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H32N6O3S/c1-16(2)12-23-28-22-14-18(29-35(33,34)30(3)4)13-20(24(22)31(23)5)25(32)26-11-10-17-15-27-21-9-7-6-8-19(17)21/h6-9,13-16,27,29H,10-12H2,1-5H3,(H,26,32)
• InChIKey: HJMAPALNWRJWCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449265
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1468754
• LogD (pH = 7.4): 2.5749774
• Log P: 2.589018
• 摩尔折射率: 137.7629 cm^3
• 极化性: 55.517345 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.87
• LOG S: -7.12
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6