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

• ChemBase编号: 772333
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NC1(c2c(Cl)cccc2)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN2O2/c1-4-16-12(2)11-13(18(24)22(16)3)17(23)21-19(9-10-19)14-7-5-6-8-15(14)20/h5-8,11H,4,9-10H2,1-3H3,(H,21,23)
• InChIKey: CWZFHAJCQIMFMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.678199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9303217
• LogD (pH = 7.4): 2.9303198
• Log P: 2.930322
• 摩尔折射率: 96.8785 cm^3
• 极化性: 36.61291 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.22
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4