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

• ChemBase编号: 336672
• 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)NCCc3ccc(F)cc3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccc(cc1)F)CC)c1cccnc1
• InChI: InChI=1S/C26H26FN5O3/c1-3-32-24-21(26(34)29-12-10-17-6-8-19(27)9-7-17)13-20(30-23(33)16-35-2)14-22(24)31-25(32)18-5-4-11-28-15-18/h4-9,11,13-15H,3,10,12,16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: UGDZDFVAQZGWOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3713255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9144378
• LogD (pH = 7.4): 2.940481
• Log P: 2.9408274
• 摩尔折射率: 142.434 cm^3
• 极化性: 50.79823 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.59
• LOG S: -6.19
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7