N-[2-(3-acetamidophenyl)pyridin-3-yl]-2-methylpropanamide

• ChemBase编号: 548897
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N(C(=O)C(C)C)c1c(c2cc(NC(=O)C)ccc2)nccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ncccc1NC(=O)C(C)C
• InChI: InChI=1S/C17H19N3O2/c1-11(2)17(22)20-15-8-5-9-18-16(15)13-6-4-7-14(10-13)19-12(3)21/h4-11H,1-3H3,(H,19,21)(H,20,22)
• InChIKey: WRVVLKQRJHKUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-acetamidophenyl)pyridin-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[2-(3-acetamidophenyl)pyridin-3-yl]-2-methylpropanamide
• 别名: N-{2-[3-(acetylamino)phenyl]pyridin-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.307939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.496512
• LogD (pH = 7.4): 2.5074453
• Log P: 2.507592
• 摩尔折射率: 87.5927 cm^3
• 极化性: 33.82992 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.72
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4