ethyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate

• ChemBase编号: 306440
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: c1(c(sc(c1)C(c1ccccc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1N)C(c1ccccc1)C
• InChI: InChI=1S/C15H17NO2S/c1-3-18-15(17)12-9-13(19-14(12)16)10(2)11-7-5-4-6-8-11/h4-10H,3,16H2,1-2H3
• InChIKey: DIXRCLQTPWTGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate
• 别名: ethyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate

登记号

• CAS号: 884497-37-4
• MDL号: MFCD03419890

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.612295
• LogD (pH = 7.4): 4.612295
• Log P: 4.612295
• 摩尔折射率: 77.9449 cm^3
• 极化性: 29.589169 Å^3
• 极化表面积: 52.32 Å^2