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

• ChemBase编号: 480283
• 分子式: C26H26FN5O2
• 平均质量: 459.5153432
• 单一同位素质量: 459.20705332
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCc1ncccc1)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N(CCc1ccccn1)C)c1ccccc1F
• InChI: InChI=1S/C26H26FN5O2/c1-4-32-24-22(29-17(2)33)15-18(26(34)31(3)14-12-19-9-7-8-13-28-19)16-23(24)30-25(32)20-10-5-6-11-21(20)27/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,29,33)
• InChIKey: NRGMBZNNMMGAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.457979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3141882
• LogD (pH = 7.4): 3.3677292
• Log P: 3.3684483
• 摩尔折射率: 140.2995 cm^3
• 极化性: 50.10313 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6