benzyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 312165
• 分子式: C12H12N2O2S
• 平均质量: 248.30088
• 单一同位素质量: 248.06194863
• SMILES: c1(c(nc(s1)N)C)C(=O)OCc1ccccc1
• Canonical SMILES: Nc1nc(c(s1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C12H12N2O2S/c1-8-10(17-12(13)14-8)11(15)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14)
• InChIKey: HLWCDBMPOBLJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: benzyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
• 别名: benzyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate

登记号

• CAS号: 692745-02-1
• MDL号: MFCD05743579

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.478493
• LogD (pH = 7.4): 2.4791143
• Log P: 2.4791224
• 摩尔折射率: 66.4536 cm^3
• 极化性: 25.055052 Å^3
• 极化表面积: 65.21 Å^2