4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase编号: 312609
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1c(noc1CCCC(=O)O)c1cc(ccc1)C
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C13H14N2O3/c1-9-4-2-5-10(8-9)13-14-11(18-15-13)6-3-7-12(16)17/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
• InChIKey: DROIFMGZDXPPQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915921-78-7
• MDL号: MFCD08691975

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9673911
• LogD (pH = 7.4): 0.1946886
• Log P: 3.074779
• 摩尔折射率: 77.0614 cm^3
• 极化性: 25.372906 Å^3
• 极化表面积: 76.22 Å^2