N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 508470
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-3-4-10-8-11(22-24-10)14(23)19-6-5-13-20-9(2)7-12(21-13)15(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,23)
• InChIKey: FZUJESFEVREUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.410288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8294263
• LogD (pH = 7.4): 2.8294404
• Log P: 2.8294444
• 摩尔折射率: 81.058 cm^3
• 极化性: 29.175861 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7