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

• ChemBase编号: 330919
• 分子式: C25H24FN5O3
• 平均质量: 461.4881632
• 单一同位素质量: 461.18631787
• SMILES: c1(n(c2c(C(=O)NCc3ccc(F)cc3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc(cc1)F)CC)c1cccnc1
• InChI: InChI=1S/C25H24FN5O3/c1-3-31-23-20(25(33)28-13-16-6-8-18(26)9-7-16)11-19(29-22(32)15-34-2)12-21(23)30-24(31)17-5-4-10-27-14-17/h4-12,14H,3,13,15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: IKWZQLPECMUNMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6258807
• LogD (pH = 7.4): 2.6518211
• Log P: 2.6521661
• 摩尔折射率: 137.679 cm^3
• 极化性: 48.956463 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: 3.46
• LOG S: -5.78
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6