3-{5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}propanoic acid

• ChemBase编号: 252982
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: n1c(oc(n1)CCC(=O)O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-2-7(6-8)11-17-16-9(20-11)4-5-10(18)19/h1-3,6H,4-5H2,(H,18,19)
• InChIKey: LYDRUDYVVJYTDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691274
• PubChem SID: 164308892
• PubChem CID: 16227550

理论计算性质

• Acid pKa: 4.1511855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44024318
• LogD (pH = 7.4): -1.2608376
• Log P: 1.8052317
• 摩尔折射率: 73.3929 cm^3
• 极化性: 23.101826 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.008

产品相关信息

• 纯度: 95%