N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 462040
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(c(=O)cccc1)CC(=O)N(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1ccccc1=O)C)c1ccccn1
• InChI: InChI=1S/C16H19N3O2/c1-3-14(13-8-4-6-10-17-13)18(2)16(21)12-19-11-7-5-9-15(19)20/h4-11,14H,3,12H2,1-2H3
• InChIKey: FRKUFDHGMCPRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyridin-1-yl)-N-[1-(pyridin-2-yl)propyl]acetamide
• 别名: N-methyl-2-(2-oxopyridin-1(2H)-yl)-N-(1-pyridin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.233023
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0241978
• LogD (pH = 7.4): 1.038307
• Log P: 1.03849
• 摩尔折射率: 81.5936 cm^3
• 极化性: 30.88967 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5