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

• ChemBase编号: 190626
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2c(O)c3ccccc3n(c2=O)C)ccc1OC
• InChI: InChI=1S/C21H22N2O5/c1-23-15-7-5-4-6-14(15)19(24)18(21(23)26)20(25)22-11-10-13-8-9-16(27-2)17(12-13)28-3/h4-9,12,24H,10-11H2,1-3H3,(H,22,25)
• InChIKey: JDIRGSZRJGZFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide

登记号

• PubChem SID: 164246536
• PubChem CID: 54682357

理论计算性质

• Acid pKa: 6.1213646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3164601
• LogD (pH = 7.4): 0.120554104
• Log P: 1.4094298
• 摩尔折射率: 105.3746 cm^3
• 极化性: 39.98259 Å^3
• 极化表面积: 88.1 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