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

• ChemBase编号: 120745
• 分子式: C12H9F3N2O4
• 平均质量: 302.2060696
• 单一同位素质量: 302.05144144
• SMILES: n1c(noc1CCC(=O)O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O4/c13-12(14,15)20-8-3-1-7(2-4-8)11-16-9(21-17-11)5-6-10(18)19/h1-4H,5-6H2,(H,18,19)
• InChIKey: NAJDVFPZWFMOTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215098
• PubChem CID: 22343073

理论计算性质

• Acid pKa: 4.1540985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.370351
• LogD (pH = 7.4): 0.6487021
• Log P: 3.732944
• 摩尔折射率: 70.4895 cm^3
• 极化性: 23.890179 Å^3
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true