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

• ChemBase编号: 193956
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H22N2O6/c1-27-13-6-4-12(5-7-13)8-9-22-20(25)18-19(24)14-10-16(28-2)17(29-3)11-15(14)23-21(18)26/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: HHCCRNMBWBBJME-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249866
• PubChem CID: 54682407

理论计算性质

• Acid pKa: 6.1681786
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3033606
• LogD (pH = 7.4): 0.14195186
• Log P: 1.3876925
• 摩尔折射率: 108.7219 cm^3
• 极化性: 40.68371 Å^3
• 极化表面积: 106.12 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