1-benzyl-2-methyl-5-(2-methylpropanamido)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 317329
• 分子式: C22H23F3N4O2
• 平均质量: 432.4388296
• 单一同位素质量: 432.17731066
• SMILES: n1(c2c(C(=O)NCC(F)(F)F)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)NCC(F)(F)F)Cc1ccccc1)C
• InChI: InChI=1S/C22H23F3N4O2/c1-13(2)20(30)28-16-9-17(21(31)26-12-22(23,24)25)19-18(10-16)27-14(3)29(19)11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,26,31)(H,28,30)
• InChIKey: BWHYRPJHUUBXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-5-(2-methylpropanamido)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-2-methyl-6-(2-methylpropanamido)-N-(2,2,2-trifluoroethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-2-methyl-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.293287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.621657
• LogD (pH = 7.4): 3.8376853
• Log P: 3.841363
• 摩尔折射率: 112.4081 cm^3
• 极化性: 42.02407 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.96
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5