ethyl 2-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 810958
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: o1c(nc(c1)C(=O)OCC)c1cc(c(cc1)C)C
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H15NO3/c1-4-17-14(16)12-8-18-13(15-12)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3
• InChIKey: JBFAMFHXHWNASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxylate
• 别名: 2-(3,4-DIMETHYL-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7128854
• LogD (pH = 7.4): 3.7128854
• Log P: 3.5128856
• 摩尔折射率: 78.3533 cm^3
• 极化性: 26.385519 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%