5-[(dimethylsulfamoyl)amino]-N,1-dimethyl-2-(2-methylpropyl)-N-(oxan-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 449413
• 分子式: C22H35N5O4S
• 平均质量: 465.6094
• 单一同位素质量: 465.24097563
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N(CC2OCCCC2)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N(CC1CCCCO1)C)C
• InChI: InChI=1S/C22H35N5O4S/c1-15(2)11-20-23-19-13-16(24-32(29,30)25(3)4)12-18(21(19)27(20)6)22(28)26(5)14-17-9-7-8-10-31-17/h12-13,15,17,24H,7-11,14H2,1-6H3
• InChIKey: FNWSWWKYYGGNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.445018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1324705
• LogD (pH = 7.4): 1.5503069
• Log P: 1.5639554
• 摩尔折射率: 125.0612 cm^3
• 极化性: 49.90649 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.06
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5