3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase编号: 120746
• 分子式: C11H7F3N2O3
• 平均质量: 272.1800896
• 单一同位素质量: 272.04087675
• SMILES: n1c(noc1CCC(=O)O)c1cc(c(c(c1)F)F)F
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-6-3-5(4-7(13)10(6)14)11-15-8(19-16-11)1-2-9(17)18/h3-4H,1-2H2,(H,17,18)
• InChIKey: XAHZKBPYHAZUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC传统名: 3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• 别名: 3-(3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl)propanoic acid

登记号

• PubChem SID: 162215099
• PubChem CID: 56828424

理论计算性质

• Acid pKa: 3.7746212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8680471
• LogD (pH = 7.4): -0.7112551
• Log P: 2.595645
• 摩尔折射率: 68.0684 cm^3
• 极化性: 21.22847 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true