5-methoxy-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 566465
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N2O3/c1-9(10-5-3-4-6-11(10)16(17,18)19)21-15(23)12-7-13(22)14(24-2)8-20-12/h3-9H,1-2H3,(H,20,22)(H,21,23)
• InChIKey: ISSKYIVCCYPEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.277557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.202942
• LogD (pH = 7.4): 2.1975663
• Log P: 2.2030113
• 摩尔折射率: 83.3643 cm^3
• 极化性: 29.98493 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: 0.71
• LOG S: -2.29
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5