ethyl 2-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 807497
• 分子式: C14H15NO2S
• 平均质量: 261.3394
• 单一同位素质量: 261.08234973
• SMILES: s1c(ncc1C(=O)OCC)c1cc(c(cc1)C)C
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H15NO2S/c1-4-17-14(16)12-8-15-13(18-12)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3
• InChIKey: OZJXPKXPXXLTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
• 别名: 2-(3,4-DIMETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1763716
• LogD (pH = 7.4): 4.176376
• Log P: 4.176376
• 摩尔折射率: 83.0084 cm^3
• 极化性: 28.19226 Å^3
• 极化表面积: 39.19 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%