ethyl 2-carbamoyl-3-methyl-3-(propan-2-yl)oxirane-2-carboxylate

• ChemBase编号: 83596
• 分子式: C10H17NO4
• 平均质量: 215.24628
• 单一同位素质量: 215.11575803
• SMILES: O1C(C1(C(C)C)C)(C(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(OC1(C)C(C)C)C(=O)N
• InChI: InChI=1S/C10H17NO4/c1-5-14-8(13)10(7(11)12)9(4,15-10)6(2)3/h6H,5H2,1-4H3,(H2,11,12)
• InChIKey: MHYJIDJBZIRGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-carbamoyl-3-methyl-3-(propan-2-yl)oxirane-2-carboxylate
• IUPAC传统名: ethyl 2-carbamoyl-3-isopropyl-3-methyloxirane-2-carboxylate
• 别名: ethyl 2-(aminocarbonyl)-3-isopropyl-3-methyloxirane-2-carboxylate

登记号

• MDL号: MFCD00101137
• PubChem SID: 162070713
• PubChem CID: 536272

理论计算性质

• Acid pKa: 15.387885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78169006
• LogD (pH = 7.4): 0.78169006
• Log P: 0.78169006
• 摩尔折射率: 52.4654 cm^3
• 极化性: 21.170666 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true