N-methyl-6-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 541384
• 分子式: C12H11F3N4O3
• 平均质量: 316.2359496
• 单一同位素质量: 316.07832489
• SMILES: c1(nc(no1)CCN(C(=O)c1c[nH]c(=O)cc1)C)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]c1)CCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O3/c1-19(10(21)7-2-3-9(20)16-6-7)5-4-8-17-11(22-18-8)12(13,14)15/h2-3,6H,4-5H2,1H3,(H,16,20)
• InChIKey: LDMWHQBRPMTKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyridine-3-carboxamide
• 别名: N-methyl-6-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79845726
• LogD (pH = 7.4): 0.7982033
• Log P: 0.7984611
• 摩尔折射率: 70.5498 cm^3
• 极化性: 24.76195 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.13
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5