ethyl 2-amino-4-(4-methoxyphenyl)-5-oxo-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate

• ChemBase编号: 191158
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c12c(OC(=C(C2c2ccc(cc2)OC)C(=O)OCC)N)c2c([nH]c1=O)cccc2
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(=O)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20N2O5/c1-3-28-22(26)18-16(12-8-10-13(27-2)11-9-12)17-19(29-20(18)23)14-6-4-5-7-15(14)24-21(17)25/h4-11,16H,3,23H2,1-2H3,(H,24,25)
• InChIKey: MRPWMEOGZUAXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(4-methoxyphenyl)-5-oxo-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-(4-methoxyphenyl)-5-oxo-4H,6H-pyrano[3,2-c]quinoline-3-carboxylate

登记号

• PubChem SID: 164247068
• PubChem CID: 3162762

理论计算性质

• Acid pKa: 12.687701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4089408
• LogD (pH = 7.4): 2.4101126
• Log P: 2.4101298
• 摩尔折射率: 118.802 cm^3
• 极化性: 40.938168 Å^3
• 极化表面积: 99.88 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

• 分类: Derivatives & analogs of Natural Compounds