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

• ChemBase编号: 194382
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H22N2O5/c1-4-5-6-7-18-16(21)14-15(20)10-8-12(23-2)13(24-3)9-11(10)19-17(14)22/h8-9H,4-7H2,1-3H3,(H,18,21)(H2,19,20,22)
• InChIKey: VYDGVWSXUCNVIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250292
• PubChem CID: 54682424

理论计算性质

• Acid pKa: 6.3104677
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2383175
• LogD (pH = 7.4): 0.1850178
• Log P: 1.3006971
• 摩尔折射率: 91.3657 cm^3
• 极化性: 34.10396 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7
• 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