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

• ChemBase编号: 283406
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1c(noc1CC(C)(C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CC(C)(C)C
• InChI: InChI=1S/C15H18N2O3/c1-15(2,3)9-12-16-13(17-20-12)10-5-7-11(8-6-10)14(18)19-4/h5-8H,9H2,1-4H3
• InChIKey: HHAGTOMPGSDOTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502000
• PubChem SID: 180668937
• PubChem CID: 54595762

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1507716
• LogD (pH = 7.4): 4.150772
• Log P: 4.150772
• 摩尔折射率: 86.8028 cm^3
• 极化性: 29.268524 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 114 - 116°C
• 疏水性(logP): 3.693

产品相关信息

• 纯度: 95%