1-ethyl-4,6-dimethyl-2-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 710692
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NC(c1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C19H21F3N2O2/c1-5-24-12(3)10-11(2)16(18(24)26)17(25)23-13(4)14-8-6-7-9-15(14)19(20,21)22/h6-10,13H,5H2,1-4H3,(H,23,25)
• InChIKey: XHJFPVNXRBZOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-2-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-2-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-2-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.535706
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0656528
• LogD (pH = 7.4): 3.0656502
• Log P: 3.065653
• 摩尔折射率: 95.59 cm^3
• 极化性: 34.677753 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: 3.18
• LOG S: -4.59
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5