5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 438910
• 分子式: C25H22F3N5O3
• 平均质量: 497.4690896
• 单一同位素质量: 497.16747425
• SMILES: n1(c(nc2c1c(C(=O)NCc1c(C(F)(F)F)cccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccccc1C(F)(F)F)C)c1ccncc1
• InChI: InChI=1S/C25H22F3N5O3/c1-33-22-18(24(35)30-13-16-5-3-4-6-19(16)25(26,27)28)11-17(31-21(34)14-36-2)12-20(22)32-23(33)15-7-9-29-10-8-15/h3-12H,13-14H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: ZRYZPHLUWOACSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-N-[2-(trifluoromethyl)benzyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9948857
• LogD (pH = 7.4): 3.0300386
• Log P: 3.0305047
• 摩尔折射率: 138.6877 cm^3
• 极化性: 48.455215 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.67
• LOG S: -6.34
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6