5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 588041
• 分子式: C9H9F3N2O3
• 平均质量: 250.1745696
• 单一同位素质量: 250.05652682
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c1-17-7-3-13-5(2-6(7)15)8(16)14-4-9(10,11)12/h2-3H,4H2,1H3,(H,13,15)(H,14,16)
• InChIKey: FMFBGLAOHSVGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.122539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13911411
• LogD (pH = 7.4): 0.13161588
• Log P: 0.13921088
• 摩尔折射率: 53.8093 cm^3
• 极化性: 18.894838 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.6
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4