1-ethyl-4,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 505594
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCc1c(c(c(cc1)F)F)F
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C17H17F3N2O2/c1-4-22-10(3)7-9(2)13(17(22)24)16(23)21-8-11-5-6-12(18)15(20)14(11)19/h5-7H,4,8H2,1-3H3,(H,21,23)
• InChIKey: MYTTZXZWYUNJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]pyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-2-oxo-N-(2,3,4-trifluorobenzyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.051275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.199335
• LogD (pH = 7.4): 2.1993346
• Log P: 2.1993353
• 摩尔折射率: 85.8467 cm^3
• 极化性: 30.947075 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: 2.28
• LOG S: -3.61
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4