5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-N-(oxan-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 740239
• 分子式: C20H31N5O4S
• 平均质量: 437.55624
• 单一同位素质量: 437.2096755
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NC2CCOCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NC1CCOCC1)C
• InChI: InChI=1S/C20H31N5O4S/c1-13(2)10-18-22-17-12-15(23-30(27,28)24(3)4)11-16(19(17)25(18)5)20(26)21-14-6-8-29-9-7-14/h11-14,23H,6-10H2,1-5H3,(H,21,26)
• InChIKey: KPEDQVZWTOTCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0021666896
• LogD (pH = 7.4): 0.42433065
• Log P: 0.43830776
• 摩尔折射率: 115.7843 cm^3
• 极化性: 46.231937 Å^3
• 极化表面积: 105.56 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: 7
• 质子供体: 2
• Log P: 1.41
• LOG S: -4.91
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4