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

• ChemBase编号: 122814
• 分子式: C14H13NO4S
• 平均质量: 291.32232
• 单一同位素质量: 291.0565289
• SMILES: c1(sc(nc1C)Oc1ccc(C=O)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Oc1ccc(cc1)C=O
• InChI: InChI=1S/C14H13NO4S/c1-3-18-13(17)12-9(2)15-14(20-12)19-11-6-4-10(8-16)5-7-11/h4-8H,3H2,1-2H3
• InChIKey: YYSLSVRTWOTXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-formylphenoxy)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(4-formylphenoxy)-4-methyl-1,3-thiazole-5-carboxylate
• 别名: ethyl 2-(4-formylphenoxy)-4-methylthiazole-5-carboxylate

登记号

• PubChem SID: 162217167
• PubChem CID: 24206117

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1531727
• LogD (pH = 7.4): 3.1531727
• Log P: 3.1531727
• 摩尔折射率: 74.714 cm^3
• 极化性: 28.453781 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true