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

• ChemBase编号: 406451
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C18H19F3N2O3/c1-4-23-12(3)9-11(2)15(17(23)25)16(24)22-10-13-5-7-14(8-6-13)26-18(19,20)21/h5-9H,4,10H2,1-3H3,(H,22,24)
• InChIKey: QSELVCIHEJYDFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.472858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.202341
• LogD (pH = 7.4): 3.2023408
• Log P: 3.202341
• 摩尔折射率: 88.2678 cm^3
• 极化性: 33.61473 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6