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

• ChemBase编号: 414601
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NC2c3c(CCC2)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)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C25H33N5O3S/c1-16(2)13-23-26-22-15-18(28-34(32,33)29(3)4)14-20(24(22)30(23)5)25(31)27-21-12-8-10-17-9-6-7-11-19(17)21/h6-7,9,11,14-16,21,28H,8,10,12-13H2,1-5H3,(H,27,31)
• InChIKey: BVKRSWRCZRBBPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7520268
• LogD (pH = 7.4): 3.176491
• Log P: 3.1903877
• 摩尔折射率: 134.1032 cm^3
• 极化性: 53.187862 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: 4.72
• LOG S: -6.65
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4