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

• ChemBase编号: 312400
• 分子式: C11H11N3O3
• 平均质量: 233.22334
• 单一同位素质量: 233.08004123
• SMILES: n1c(noc1CCCC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C11H11N3O3/c15-10(16)3-1-2-9-13-11(14-17-9)8-4-6-12-7-5-8/h4-7H,1-3H2,(H,15,16)
• InChIKey: HCXVPHGFBMYWON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 439108-10-8
• MDL号: MFCD00098189

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.037921906
• LogD (pH = 7.4): -1.7536187
• Log P: 1.149172
• 摩尔折射率: 69.8633 cm^3
• 极化性: 22.756655 Å^3
• 极化表面积: 89.11 Å^2