5,6-dimethyl-2-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 509039
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c1-9-6-13(15(23)21-10(9)2)14(22)20-8-11-4-3-5-12(7-11)24-16(17,18)19/h3-7H,8H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: UYEDWKVXTQGPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[3-(trifluoromethoxy)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.001457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6218557
• LogD (pH = 7.4): 2.6217608
• Log P: 2.6218572
• 摩尔折射率: 78.6225 cm^3
• 极化性: 29.987942 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.62
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5