1-ethyl-N-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 342910
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: c1(n(c2c(C(=O)N(Cc3ccc(F)cc3)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccc(cc1)F)C)CC)c1cccnc1
• InChI: InChI=1S/C26H26FN5O3/c1-4-32-24-21(26(34)31(2)15-17-7-9-19(27)10-8-17)12-20(29-23(33)16-35-3)13-22(24)30-25(32)18-6-5-11-28-14-18/h5-14H,4,15-16H2,1-3H3,(H,29,33)
• InChIKey: XPNSYTUTYIIEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.850006
• LogD (pH = 7.4): 2.8755033
• Log P: 2.875842
• 摩尔折射率: 142.5757 cm^3
• 极化性: 50.796062 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 3.2
• LOG S: -5.5
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6