5-{[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 620514
• 分子式: C10H7F3N4O3
• 平均质量: 288.1827896
• 单一同位素质量: 288.04702476
• SMILES: c1(nc(on1)Cn1c(=O)c(C(F)(F)F)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C10H7F3N4O3/c11-10(12,13)5-2-1-3-17(9(5)19)4-6-15-8(7(14)18)16-20-6/h1-3H,4H2,(H2,14,18)
• InChIKey: BCPLKQAANRGQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-oxo-3-(trifluoromethyl)pyridin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.182328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37238505
• LogD (pH = 7.4): 0.37238047
• Log P: 0.3723851
• 摩尔折射率: 61.5266 cm^3
• 极化性: 21.045338 Å^3
• 极化表面积: 102.32 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.5
• 极化表面积: 104.01 Å^2
• 可自由旋转的化学键: 4