3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase编号: 121186
• 分子式: C11H11N3O3
• 平均质量: 233.22334
• 单一同位素质量: 233.08004123
• SMILES: c1(nc(on1)CCC(=O)O)c1ncccc1C
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ncccc1C
• InChI: InChI=1S/C11H11N3O3/c1-7-3-2-6-12-10(7)11-13-8(17-14-11)4-5-9(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
• InChIKey: GUSSGZSCPQUCHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215539
• PubChem CID: 60181219

理论计算性质

• Acid pKa: 4.27217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55696356
• LogD (pH = 7.4): -1.1917886
• Log P: 1.8078858
• 摩尔折射率: 69.9315 cm^3
• 极化性: 22.692446 Å^3
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true