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

• ChemBase编号: 324299
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1ccccc1)CC)c2)CCc1ncccc1
• Canonical SMILES: CCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-3-30(17-20-9-5-4-6-10-20)26(33)21-15-23-25(24(16-21)29-19(2)32)31(18-28-23)14-12-22-11-7-8-13-27-22/h4-11,13,15-16,18H,3,12,14,17H2,1-2H3,(H,29,32)
• InChIKey: MFRCTEOUSKQWKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6015918
• LogD (pH = 7.4): 2.920111
• Log P: 2.9254491
• 摩尔折射率: 129.5941 cm^3
• 极化性: 49.706932 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.72
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7