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

• ChemBase编号: 369603
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN2O2/c1-13-4-2-7-17(22)20(13)11-9-16(21)19-10-8-14-5-3-6-15(18)12-14/h2-7,12H,8-11H2,1H3,(H,19,21)
• InChIKey: PZZMYGIENQGYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1915193
• LogD (pH = 7.4): 2.1915193
• Log P: 2.1915193
• 摩尔折射率: 90.4364 cm^3
• 极化性: 33.65763 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.41
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6