N-ethyl-2-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 329957
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc(nc1O)C(F)(F)F)CC
• InChI: InChI=1S/C15H17F3N4O3/c1-3-5-12-20-11(21-25-12)8-22(4-2)14(24)9-6-7-10(15(16,17)18)19-13(9)23/h6-7H,3-5,8H2,1-2H3,(H,19,23)
• InChIKey: KLIGWTSIEFBBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: N-ethyl-2-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.638296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8942664
• LogD (pH = 7.4): 3.8918633
• Log P: 3.8942971
• 摩尔折射率: 83.8256 cm^3
• 极化性: 29.956741 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.72
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6