ethyl 1-(ethylcarbamoyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate

• ChemBase编号: 279611
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: N1(C(C(=O)Nc2c1cccc2)C(=O)OCC)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1C(C(=O)OCC)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C14H17N3O4/c1-3-15-14(20)17-10-8-6-5-7-9(10)16-12(18)11(17)13(19)21-4-2/h5-8,11H,3-4H2,1-2H3,(H,15,20)(H,16,18)
• InChIKey: QZXIXOWLZIONLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(ethylcarbamoyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate
• IUPAC传统名: ethyl 1-(ethylcarbamoyl)-3-oxo-2,4-dihydroquinoxaline-2-carboxylate
• 别名: ethyl 1-[(ethylamino)carbonyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate

登记号

• MDL号: MFCD08444620
• PubChem SID: 164335521
• PubChem CID: 10493778

理论计算性质

• Acid pKa: 4.0181723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4951108
• LogD (pH = 7.4): -1.9516554
• Log P: 0.75802016
• 摩尔折射率: 76.1606 cm^3
• 极化性: 28.702166 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.494

产品相关信息

• 纯度: 95%