N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 335431
• 分子式: C13H10F4N2O2
• 平均质量: 302.2243128
• 单一同位素质量: 302.06784045
• SMILES: c1(ncoc1C)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: Fc1cc(ccc1CNC(=O)c1ncoc1C)C(F)(F)F
• InChI: InChI=1S/C13H10F4N2O2/c1-7-11(19-6-21-7)12(20)18-5-8-2-3-9(4-10(8)14)13(15,16)17/h2-4,6H,5H2,1H3,(H,18,20)
• InChIKey: ZKSPMQSZHVQPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.130288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3198888
• LogD (pH = 7.4): 2.3198886
• Log P: 2.3198888
• 摩尔折射率: 66.3229 cm^3
• 极化性: 23.504322 Å^3
• 极化表面积: 55.13 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: 1
• Log P: 1.77
• LOG S: -2.92
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4