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

• ChemBase编号: 628917
• 分子式: C23H24F3N5O3
• 平均质量: 475.4635696
• 单一同位素质量: 475.18312431
• SMILES: n1(c(nc2c1c(C(=O)NC(C(F)(F)F)c1ncccc1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(C(F)(F)F)c1ccccn1)C)C1CCC1
• InChI: InChI=1S/C23H24F3N5O3/c1-31-19-15(22(33)30-20(23(24,25)26)16-8-3-4-9-27-16)10-14(28-18(32)12-34-2)11-17(19)29-21(31)13-6-5-7-13/h3-4,8-11,13,20H,5-7,12H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: KZWZRQSXEAFCHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.320305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.578919
• LogD (pH = 7.4): 2.7170842
• Log P: 2.72384
• 摩尔折射率: 118.7265 cm^3
• 极化性: 44.857834 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: 2.96
• LOG S: -6.67
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6