N-[2-(2-methoxyphenyl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 708510
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N2O3/c1-14-6-5-9-18(22)20(14)13-11-17(21)19-12-10-15-7-3-4-8-16(15)23-2/h3-9H,10-13H2,1-2H3,(H,19,21)
• InChIKey: KGEAPAHBJKERDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.692595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4298033
• LogD (pH = 7.4): 1.4298033
• Log P: 1.4298033
• 摩尔折射率: 92.0948 cm^3
• 极化性: 34.306988 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.8
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7