2-[cyclopropyl(pyridin-4-ylmethyl)amino]-N-(2-acetamidophenyl)acetamide

• ChemBase编号: 825259
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N(C1CC1)(CC(=O)Nc1c(NC(=O)C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O2/c1-14(24)21-17-4-2-3-5-18(17)22-19(25)13-23(16-6-7-16)12-15-8-10-20-11-9-15/h2-5,8-11,16H,6-7,12-13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: BDCGLVPRAIVKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopropyl(pyridin-4-ylmethyl)amino]-N-(2-acetamidophenyl)acetamide
• IUPAC传统名: 2-[cyclopropyl(pyridin-4-ylmethyl)amino]-N-(2-acetamidophenyl)acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[cyclopropyl(pyridin-4-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.321703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09467544
• LogD (pH = 7.4): 1.2347466
• Log P: 1.3125303
• 摩尔折射率: 98.8799 cm^3
• 极化性: 36.94333 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -0.96
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7