ethyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carboxylate

• ChemBase编号: 249095
• 分子式: C13H11Cl2NO3
• 平均质量: 300.13734
• 单一同位素质量: 299.01159858
• SMILES: c1(nc(oc1C)c1cc(c(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(oc1C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)11-7(2)19-12(16-11)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3
• InChIKey: VOSIHJUSTXLXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carboxylate

登记号

• PubChem SID: 164305005
• PubChem CID: 71758662

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8936932
• LogD (pH = 7.4): 3.8936934
• Log P: 3.8936934
• 摩尔折射率: 83.0302 cm^3
• 极化性: 28.477686 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99 - 101°C
• 疏水性(logP): 3.753

产品相关信息

• 纯度: 95%