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

• ChemBase编号: 807468
• 分子式: C14H15NO3S
• 平均质量: 277.3388
• 单一同位素质量: 277.07726435
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(c(cc1)C)OC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(c(c1)OC)C
• InChI: InChI=1S/C14H15NO3S/c1-4-18-14(16)11-8-19-13(15-11)10-6-5-9(2)12(7-10)17-3/h5-8H,4H2,1-3H3
• InChIKey: IJGBJUDPLRUWFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5586934
• LogD (pH = 7.4): 3.5586941
• Log P: 3.5586941
• 摩尔折射率: 84.2743 cm^3
• 极化性: 28.95445 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%