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

• ChemBase编号: 87296
• 分子式: C11H16N2O5
• 平均质量: 256.25514
• 单一同位素质量: 256.10592162
• SMILES: o1c(nc(c1)C(=O)OC)CNC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1coc(n1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O5/c1-11(2,3)18-10(15)12-5-8-13-7(6-17-8)9(14)16-4/h6H,5H2,1-4H3,(H,12,15)
• InChIKey: LBMUDSGZSJTLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylate
• 别名: Methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylate; Methyl 2-(aminomethyl)-1,3-oxazole-4-carboxylate, 2-BOC protected

登记号

• CAS号: 182120-89-4
• PubChem SID: 162074407
• PubChem CID: 11065028

理论计算性质

• Acid pKa: 12.693527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79549676
• LogD (pH = 7.4): 0.7954948
• Log P: 0.79549676
• 摩尔折射率: 61.0941 cm^3
• 极化性: 23.857246 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant