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

• ChemBase编号: 190072
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H20N2O4/c1-22-16-6-4-3-5-15(16)18(23)17(20(22)25)19(24)21-12-11-13-7-9-14(26-2)10-8-13/h3-10,23H,11-12H2,1-2H3,(H,21,24)
• InChIKey: QVCOAWWMJVADAP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245982
• PubChem CID: 54686438

理论计算性质

• Acid pKa: 6.3182955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5057606
• LogD (pH = 7.4): 0.45851862
• Log P: 1.5671011
• 摩尔折射率: 98.9114 cm^3
• 极化性: 37.450962 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 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