N-[(2,6-difluoro-3-methylphenyl)methyl]-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 334609
• 分子式: C23H29F2N5O3S
• 平均质量: 493.5698664
• 单一同位素质量: 493.19591725
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2c(c(ccc2F)C)F)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCc1c(F)ccc(c1F)C)C
• InChI: InChI=1S/C23H29F2N5O3S/c1-13(2)9-20-27-19-11-15(28-34(32,33)29(4)5)10-16(22(19)30(20)6)23(31)26-12-17-18(24)8-7-14(3)21(17)25/h7-8,10-11,13,28H,9,12H2,1-6H3,(H,26,31)
• InChIKey: IUCZQIQAHHVCAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5605686
• LogD (pH = 7.4): 2.986467
• Log P: 3.00042
• 摩尔折射率: 127.3954 cm^3
• 极化性: 49.61547 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 4.53
• LOG S: -7.12
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5