methyl 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

• ChemBase编号: 275217
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: n1c(noc1CC)COc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1noc(n1)CC
• InChI: InChI=1S/C13H14N2O4/c1-3-12-14-11(15-19-12)8-18-10-6-4-9(5-7-10)13(16)17-2/h4-7H,3,8H2,1-2H3
• InChIKey: DTTHBEMHBVMWHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917295
• PubChem SID: 164331127
• PubChem CID: 52734347

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7062182
• LogD (pH = 7.4): 2.7062182
• Log P: 2.7062182
• 摩尔折射率: 68.3535 cm^3
• 极化性: 25.641954 Å^3
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 44 - 46°C
• 疏水性(logP): 2.203

产品相关信息

• 纯度: 95%