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

• ChemBase编号: 765190
• 分子式: C26H26FN5O2
• 平均质量: 459.5153432
• 单一同位素质量: 459.20705332
• SMILES: n1(c2c(C(=O)N(Cc3ccc(F)cc3)C)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H26FN5O2/c1-4-24-30-23-13-21(29-17(2)33)12-22(25(23)32(24)16-19-6-5-11-28-14-19)26(34)31(3)15-18-7-9-20(27)10-8-18/h5-14H,4,15-16H2,1-3H3,(H,29,33)
• InChIKey: XYARTNZVFKHASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-ethyl-N-[(4-fluorophenyl)methyl]-N-methyl-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-2-ethyl-N-[(4-fluorophenyl)methyl]-N-methyl-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-2-ethyl-N-(4-fluorobenzyl)-N-methyl-1-(3-pyridinylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8771436
• LogD (pH = 7.4): 3.2110522
• Log P: 3.2164593
• 摩尔折射率: 129.9523 cm^3
• 极化性: 49.345966 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: 3.42
• LOG S: -6.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6