2,2,2-trifluoroethyl 3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase编号: 281065
• 分子式: C11H9F3N2O3
• 平均质量: 274.1959696
• 单一同位素质量: 274.05652682
• SMILES: N1(C(=O)OCC(F)(F)F)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H9F3N2O3/c12-11(13,14)6-19-10(18)16-5-9(17)15-7-3-1-2-4-8(7)16/h1-4H,5-6H2,(H,15,17)
• InChIKey: LCNRXZLJFBWQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 3-oxo-2,4-dihydroquinoxaline-1-carboxylate
• 别名: 2,2,2-trifluoroethyl 3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate

登记号

• MDL号: MFCD11099808
• PubChem SID: 180666596
• PubChem CID: 39871446

理论计算性质

• Acid pKa: 12.255325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5884489
• LogD (pH = 7.4): 1.5884433
• Log P: 1.588449
• 摩尔折射率: 59.4145 cm^3
• 极化性: 21.496202 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.507

产品相关信息

• 纯度: 95%