4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid

• ChemBase编号: 120892
• 分子式: C11H10N2O4
• 平均质量: 234.2081
• 单一同位素质量: 234.06405681
• SMILES: n1c(onc1C)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1onc(n1)C
• InChI: InChI=1S/C11H10N2O4/c1-7-12-10(17-13-7)6-16-9-4-2-8(3-5-9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: JKKJMIJFMZNRCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215245
• PubChem CID: 28781843

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 0.3966404
• LogD (pH = 7.4): -1.3659215
• Log P: 1.573882
• 摩尔折射率: 58.9575 cm^3
• 极化性: 21.755037 Å^3
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.350961
• 质子受体: 5