N-[2-(2-chlorophenyl)ethyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 783590
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-4-16-12(2)11-14(18(23)21(16)3)17(22)20-10-9-13-7-5-6-8-15(13)19/h5-8,11H,4,9-10H2,1-3H3,(H,20,22)
• InChIKey: SHVAQMISXJKCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.712099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8296497
• LogD (pH = 7.4): 2.82965
• Log P: 2.82965
• 摩尔折射率: 94.5327 cm^3
• 极化性: 35.498867 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.16
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5