N-benzyl-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194002
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H18N2O5/c1-25-14-8-12-13(9-15(14)26-2)21-19(24)16(17(12)22)18(23)20-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,23)(H2,21,22,24)
• InChIKey: KGOUPEHRNZQCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-benzyl-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164249912
• PubChem CID: 54678749

理论计算性质

• Acid pKa: 6.229755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1826214
• LogD (pH = 7.4): 0.06747397
• Log P: 1.2567025
• 摩尔折射率: 97.5037 cm^3
• 极化性: 36.30941 Å^3
• 极化表面积: 96.89 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