ethyl 2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

• ChemBase编号: 43611
• 分子式: C12H15F3N2O5
• 平均质量: 324.2531096
• 单一同位素质量: 324.09330625
• SMILES: c1(c(oc(n1)NC(=O)OC(C)(C)C)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1oc(nc1C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15F3N2O5/c1-5-20-8(18)6-7(12(13,14)15)16-9(21-6)17-10(19)22-11(2,3)4/h5H2,1-4H3,(H,16,17,19)
• InChIKey: JAAIWTFENIJVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• IUPAC传统名: ethyl 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• 别名: Ethyl 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

登记号

• MDL号: MFCD12827772
• PubChem SID: 162048374
• PubChem CID: 45588275

理论计算性质

• Acid pKa: 11.528641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0543327
• LogD (pH = 7.4): 3.0543025
• Log P: 3.0543332
• 摩尔折射率: 68.786 cm^3
• 极化性: 25.311056 Å^3
• 极化表面积: 90.66 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: 76 - 78 °C; 76-78°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%