5-methoxy-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 432883
• 分子式: C14H12F3N3O3
• 平均质量: 327.2585896
• 单一同位素质量: 327.08307592
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H12F3N3O3/c1-23-11-7-19-9(5-10(11)21)13(22)20-12(14(15,16)17)8-3-2-4-18-6-8/h2-7,12H,1H3,(H,19,21)(H,20,22)
• InChIKey: XTHKCLDRRSSYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.880254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.644541
• LogD (pH = 7.4): 0.6920182
• Log P: 0.70577866
• 摩尔折射率: 75.9352 cm^3
• 极化性: 27.386631 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.22
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5