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

• ChemBase编号: 194637
• 分子式: C22H24N2O7
• 平均质量: 428.43516
• 单一同位素质量: 428.15835112
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O7/c1-28-15-6-5-12(9-16(15)29-2)7-8-23-21(26)19-20(25)13-10-17(30-3)18(31-4)11-14(13)24-22(19)27/h5-6,9-11H,7-8H2,1-4H3,(H,23,26)(H2,24,25,27)
• InChIKey: SLVPWEZOVOGEQF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250547
• PubChem CID: 54682443

理论计算性质

• Acid pKa: 6.009708
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1131976
• LogD (pH = 7.4): -0.1620885
• Log P: 1.2300212
• 摩尔折射率: 115.1851 cm^3
• 极化性: 43.226227 Å^3
• 极化表面积: 115.35 Å^2
• 可自由旋转的化学键: 8
• 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