ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 798736
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: o1nc(c(c1C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C13H13NO3/c1-3-16-13(15)11-9(2)17-14-12(11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: WFAYOALRVTWYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• 别名: ethyl 5-methyl-3-phenylisoxazole-4-carboxylate

登记号

• CAS号: 1143-82-4

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9307125
• LogD (pH = 7.4): 2.9307132
• Log P: 2.9307132
• 摩尔折射率: 64.1878 cm^3
• 极化性: 25.295702 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

产品相关信息

• 纯度: 98%