ethyl 5-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]-1,2-oxazole-3-carboxylate

• ChemBase编号: 41003
• 分子式: C11H11N3O4S
• 平均质量: 281.28774
• 单一同位素质量: 281.04702685
• SMILES: c1(c(noc1C)C(=O)OCC)C(=O)Nc1nccs1
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)Nc1nccs1)C
• InChI: InChI=1S/C11H11N3O4S/c1-3-17-10(16)8-7(6(2)18-14-8)9(15)13-11-12-4-5-19-11/h4-5H,3H2,1-2H3,(H,12,13,15)
• InChIKey: BJNZVQSPJXVVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]-1,2-oxazole-3-carboxylate
• 别名: ethyl 5-methyl-4-[(1,3-thiazol-2-ylamino)carbonyl]-3-isoxazolecarboxylate; Ethyl 5-methyl-4-[(1,3-thiazol-2-ylamino)carbonyl] -3-isoxazolecarboxylate

登记号

• MDL号: MFCD00664753
• PubChem SID: 162045766
• PubChem CID: 2763749

理论计算性质

• Acid pKa: 7.6210594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5153036
• LogD (pH = 7.4): 1.3268147
• Log P: 1.5184153
• 摩尔折射率: 69.2668 cm^3
• 极化性: 24.994183 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 154 - 156 °C; 154-156°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%