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

• ChemBase编号: 244775
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(nc(sc1C)NCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1C)NCCc1ccccc1
• InChI: InChI=1S/C15H18N2O2S/c1-3-19-14(18)13-11(2)20-15(17-13)16-10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,16,17)
• InChIKey: PWMKNXQNIPVSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06382853
• PubChem SID: 164300685
• PubChem CID: 2474286

理论计算性质

• Acid pKa: 16.166805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9941022
• LogD (pH = 7.4): 3.994196
• Log P: 3.9941971
• 摩尔折射率: 81.7593 cm^3
• 极化性: 30.49083 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 109 - 111°C
• 疏水性(logP): 3.88

产品相关信息

• 纯度: 95%