7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 592242
• 分子式: C25H22F3N5O3
• 平均质量: 497.4690896
• 单一同位素质量: 497.16747425
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NC(C(F)(F)F)c1ncccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C25H22F3N5O3/c1-33-21-18(30-20(34)14-36-2)12-16(13-19(21)31-23(33)15-8-4-3-5-9-15)24(35)32-22(25(26,27)28)17-10-6-7-11-29-17/h3-13,22H,14H2,1-2H3,(H,30,34)(H,32,35)
• InChIKey: QFTKOLGKUMOPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.464783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3683581
• LogD (pH = 7.4): 3.397454
• Log P: 3.4011805
• 摩尔折射率: 137.3872 cm^3
• 极化性: 48.466915 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: 3.79
• LOG S: -6.83
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6