2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 367421
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C17H20N2O4/c1-22-14-7-5-13(6-8-14)9-10-18-16(20)12-19-11-3-4-15(23-2)17(19)21/h3-8,11H,9-10,12H2,1-2H3,(H,18,20)
• InChIKey: FDRVDQZSGVOBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.260149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8567208
• LogD (pH = 7.4): 0.8567208
• Log P: 0.8567208
• 摩尔折射率: 88.2949 cm^3
• 极化性: 33.173958 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 0.95
• LOG S: -2.32
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7