ethyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate

• ChemBase编号: 190712
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c12c(OC(=C(C2c2ccc(cc2)OC)C(=O)OCC)N)c2c([nH]c1=O)c(ccc2)C
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(=O)[nH]c1c2cccc1C
• InChI: InChI=1S/C23H22N2O5/c1-4-29-23(27)18-16(13-8-10-14(28-3)11-9-13)17-20(30-21(18)24)15-7-5-6-12(2)19(15)25-22(17)26/h5-11,16H,4,24H2,1-3H3,(H,25,26)
• InChIKey: WTRUADIQGFCSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H,6H-pyrano[3,2-c]quinoline-3-carboxylate

登记号

• PubChem SID: 164246622
• PubChem CID: 3800977

理论计算性质

• 摩尔折射率: 123.8432 cm^3
• 极化性: 42.700623 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
• Acid pKa: 12.7697525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9223623
• LogD (pH = 7.4): 2.9235344
• Log P: 2.9235513

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds