5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 94494
• 分子式: C11H6F3NO4
• 平均质量: 273.1648496
• 单一同位素质量: 273.02489234
• SMILES: n1coc(c1C(=O)O)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: OC(=O)c1ncoc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO4/c12-11(13,14)19-7-3-1-6(2-4-7)9-8(10(16)17)15-5-18-9/h1-5H,(H,16,17)
• InChIKey: GPSOZADUSXOMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylic acid
• 别名: 5-[4-(Trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylic acid

登记号

• MDL号: MFCD08458034
• PubChem SID: 162081148
• PubChem CID: 26985162

理论计算性质

• Acid pKa: 3.9128547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3635889
• LogD (pH = 7.4): -0.2500005
• Log P: 2.9569085
• 摩尔折射率: 51.7356 cm^3
• 极化性: 21.649157 Å^3
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true