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

• ChemBase编号: 289606
• 分子式: C13H20N2O5
• 平均质量: 284.3083
• 单一同位素质量: 284.13722175
• SMILES: O=C(c1c([C@@H](NC(=O)OC(C)(C)C)C)ocn1)OCC
• Canonical SMILES: CCOC(=O)c1ncoc1[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H20N2O5/c1-6-18-11(16)9-10(19-7-14-9)8(2)15-12(17)20-13(3,4)5/h7-8H,6H2,1-5H3,(H,15,17)/t8-/m0/s1
• InChIKey: XWMGDDWCHXFLSM-QMMMGPOBSA-N

名称和登记号

名称

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

登记号

• CAS号: 672310-07-5
• PubChem SID: 180675137
• PubChem CID: 2758805

理论计算性质

• Acid pKa: 12.968219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6157144
• LogD (pH = 7.4): 1.6157134
• Log P: 1.4157144
• 摩尔折射率: 70.812 cm^3
• 极化性: 27.49609 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

产品相关信息

• 纯度: 95+%