N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 718513
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1(c(=O)cccc1)CC(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)Cn1ccccc1=O)C)C
• InChI: InChI=1S/C17H20N2O3/c1-13(14-7-6-8-15(11-14)22-3)18(2)17(21)12-19-10-5-4-9-16(19)20/h4-11,13H,12H2,1-3H3
• InChIKey: GPNJUWMWLRHYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.251356
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3423077
• LogD (pH = 7.4): 1.3423077
• Log P: 1.3423077
• 摩尔折射率: 86.1368 cm^3
• 极化性: 32.464226 Å^3
• 极化表面积: 49.85 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: 1.15
• LOG S: -2.37
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5