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

• ChemBase编号: 194322
• 分子式: C21H22N2O7
• 平均质量: 414.40858
• 单一同位素质量: 414.14270105
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H22N2O7/c1-27-14-6-5-11(7-15(14)28-2)10-22-20(25)18-19(24)12-8-16(29-3)17(30-4)9-13(12)23-21(18)26/h5-9H,10H2,1-4H3,(H,22,25)(H2,23,24,26)
• InChIKey: XBDMOTHFJHPUAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250232
• PubChem CID: 54682420

理论计算性质

• Acid pKa: 5.8938084
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.79430425
• LogD (pH = 7.4): -0.55801266
• Log P: 0.94136006
• 摩尔折射率: 110.4301 cm^3
• 极化性: 41.392704 Å^3
• 极化表面积: 115.35 Å^2
• 可自由旋转的化学键: 7
• 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