ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase编号: 249903
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: C1(=C(CC(=O)N1c1ccc(cc1)OC)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1=C(N)N(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C14H16N2O4/c1-3-20-14(18)11-8-12(17)16(13(11)15)9-4-6-10(19-2)7-5-9/h4-7H,3,8,15H2,1-2H3
• InChIKey: KGAKKSIYQPGMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4H-pyrrole-3-carboxylate
• 别名: ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD03477670
• PubChem SID: 164305813
• PubChem CID: 2354002

理论计算性质

• Acid pKa: 11.725669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9682965
• LogD (pH = 7.4): 0.968302
• Log P: 0.9683229
• 摩尔折射率: 81.9414 cm^3
• 极化性: 27.901943 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%