N-[5-(3-acetamidophenyl)-6-methylpyridin-2-yl]propanamide

• ChemBase编号: 347877
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c(c(c2cc(NC(=O)C)ccc2)ccc1NC(=O)CC)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(n1)C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H19N3O2/c1-4-17(22)20-16-9-8-15(11(2)18-16)13-6-5-7-14(10-13)19-12(3)21/h5-10H,4H2,1-3H3,(H,19,21)(H,18,20,22)
• InChIKey: ABMPCKBEOHSEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(3-acetamidophenyl)-6-methylpyridin-2-yl]propanamide
• IUPAC传统名: N-[5-(3-acetamidophenyl)-6-methylpyridin-2-yl]propanamide
• 别名: N-{5-[3-(acetylamino)phenyl]-6-methylpyridin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.123811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2715046
• LogD (pH = 7.4): 2.3041413
• Log P: 2.304583
• 摩尔折射率: 88.2952 cm^3
• 极化性: 33.748783 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: 2.29
• LOG S: -3.33
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4