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

• ChemBase编号: 807500
• 分子式: C14H15NO3S
• 平均质量: 277.3388
• 单一同位素质量: 277.07726435
• SMILES: s1c(ncc1C(=O)OCC)c1c(cc(cc1)C)OC
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1OC)C
• InChI: InChI=1S/C14H15NO3S/c1-4-18-14(16)12-8-15-13(19-12)10-6-5-9(2)7-11(10)17-3/h5-8H,4H2,1-3H3
• InChIKey: PPKKYWZUDKFHKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5052807
• LogD (pH = 7.4): 3.5052834
• Log P: 3.5052834
• 摩尔折射率: 84.4304 cm^3
• 极化性: 28.963621 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%