5,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 321888
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H13F3N2O2/c1-7-5-10(15(22)20-8(7)2)14(21)19-6-9-3-4-11(16)13(18)12(9)17/h3-5H,6H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ZXZXXUAZYHBAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-(2,3,4-trifluorobenzyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.997522
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.61885
• LogD (pH = 7.4): 1.6187541
• Log P: 1.6188513
• 摩尔折射率: 76.2014 cm^3
• 极化性: 27.318851 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.6
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3