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

• ChemBase编号: 380029
• 分子式: C20H33N5O4S
• 平均质量: 439.57212
• 单一同位素质量: 439.22532556
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCCCOCC)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CCOCCCNC(=O)c1cc(cc2c1n(C)c(n2)CC(C)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C20H33N5O4S/c1-7-29-10-8-9-21-20(26)16-12-15(23-30(27,28)24(4)5)13-17-19(16)25(6)18(22-17)11-14(2)3/h12-14,23H,7-11H2,1-6H3,(H,21,26)
• InChIKey: QSGZDORRPVAZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449291
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40466014
• LogD (pH = 7.4): 0.8328689
• Log P: 0.8469139
• 摩尔折射率: 117.9663 cm^3
• 极化性: 46.953945 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.68
• LOG S: -5.59
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6