4-hydroxy-N-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 182697
• 分子式: C20H15N3O5
• 平均质量: 377.3502
• 单一同位素质量: 377.1011706
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)Nc1c(c2c([nH]c1=O)cccc2)O
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1NC(=O)c1c(O)c2ccccc2n(c1=O)C)O
• InChI: InChI=1S/C20H15N3O5/c1-23-13-9-5-3-7-11(13)16(24)14(20(23)28)18(26)22-15-17(25)10-6-2-4-8-12(10)21-19(15)27/h2-9,24H,1H3,(H,22,26)(H2,21,25,27)
• InChIKey: WMFIVOZNYXVKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-1-methyl-2-oxoquinoline-3-carboxamide

登记号

• PubChem SID: 164238607
• PubChem CID: 54687756

理论计算性质

• Acid pKa: 5.9805393
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.1722964
• LogD (pH = 7.4): -1.2579874
• Log P: 0.2966871
• 摩尔折射率: 103.9582 cm^3
• 极化性: 37.728016 Å^3
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds