ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 112983
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1(sc(nc1C)Nc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Nc1ccc(cc1)OC
• InChI: InChI=1S/C14H16N2O3S/c1-4-19-13(17)12-9(2)15-14(20-12)16-10-5-7-11(18-3)8-6-10/h5-8H,4H2,1-3H3,(H,15,16)
• InChIKey: ZFIMRNUTFJMLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• 别名: ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

登记号

• CAS号: 109688-84-8
• PubChem SID: 162098017
• PubChem CID: 8015374

理论计算性质

• Acid pKa: 12.714573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2226214
• LogD (pH = 7.4): 3.2226353
• Log P: 3.2226377
• 摩尔折射率: 76.8386 cm^3
• 极化性: 29.433285 Å^3
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 极化表面积: 60.45 Å^2

分子性质

理化性质

• 熔点: 173 - 175 (dec.) °C

产品相关信息

• 纯度: >97%