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

• ChemBase编号: 312677
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: c1(nc(on1)CCCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C13H14N2O3/c1-9-5-2-3-6-10(9)13-14-11(18-15-13)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
• InChIKey: KZSCBMYTAQFLFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 889947-69-7
• MDL号: MFCD08133400

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8835486
• LogD (pH = 7.4): 0.12336211
• Log P: 3.074779
• 摩尔折射率: 77.0614 cm^3
• 极化性: 25.372969 Å^3
• 极化表面积: 76.22 Å^2