4-hydroxy-6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194067
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C20H20N2O6/c1-26-14-7-5-4-6-11(14)10-21-19(24)17-18(23)12-8-15(27-2)16(28-3)9-13(12)22-20(17)25/h4-9H,10H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: JUBWHGIVIUFWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164249977
• PubChem CID: 54682411

理论计算性质

• Acid pKa: 6.138661
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0093449
• LogD (pH = 7.4): -0.1738908
• Log P: 1.0990313
• 摩尔折射率: 103.9669 cm^3
• 极化性: 38.848484 Å^3
• 极化表面积: 106.12 Å^2
• 可自由旋转的化学键: 6
• 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