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

• ChemBase编号: 193946
• 分子式: C13H14N2O5
• 平均质量: 278.26066
• 单一同位素质量: 278.09027156
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H14N2O5/c1-14-12(17)10-11(16)6-4-8(19-2)9(20-3)5-7(6)15-13(10)18/h4-5H,1-3H3,(H,14,17)(H2,15,16,18)
• InChIKey: VPJMEJNEXQUCDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249856
• PubChem CID: 54682405

理论计算性质

• Acid pKa: 6.059309
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5733992
• LogD (pH = 7.4): -1.8139766
• Log P: -0.46777055
• 摩尔折射率: 72.8911 cm^3
• 极化性: 26.787205 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3
• 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