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

• ChemBase编号: 54145
• 分子式: C12H19N3O5
• 平均质量: 285.29636
• 单一同位素质量: 285.13247072
• SMILES: c1(C(=O)OCC)nc(on1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1noc(n1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O5/c1-5-18-10(16)9-14-8(20-15-9)6-7-13-11(17)19-12(2,3)4/h5-7H2,1-4H3,(H,13,17)
• InChIKey: NTZDWJCUXYYFLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 652158-82-2
• MDL号: MFCD10568205
• PubChem SID: 162058908
• PubChem CID: 11507493

理论计算性质

• Acid pKa: 14.309905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7864362
• LogD (pH = 7.4): 1.7864362
• Log P: 1.3864362
• 摩尔折射率: 70.4817 cm^3
• 极化性: 26.697575 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%