1-ethyl-4,6-dimethyl-2-oxo-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 569711
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCC(F)(F)F
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C12H15F3N2O2/c1-4-17-8(3)5-7(2)9(11(17)19)10(18)16-6-12(13,14)15/h5H,4,6H2,1-3H3,(H,16,18)
• InChIKey: ZXGKGVFBIOSMDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.706834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0018287
• LogD (pH = 7.4): 0.9999596
• Log P: 1.0018526
• 摩尔折射率: 66.035 cm^3
• 极化性: 23.466475 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: 1.6
• LOG S: -2.58
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4