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

• ChemBase编号: 194402
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H34N2O5/c1-4-5-6-7-8-9-10-11-12-13-24-22(27)20-21(26)16-14-18(29-2)19(30-3)15-17(16)25-23(20)28/h14-15H,4-13H2,1-3H3,(H,24,27)(H2,25,26,28)
• InChIKey: KKAKVHZDCNKTQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250312
• PubChem CID: 54682428

理论计算性质

• Acid pKa: 6.2505927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.897226
• LogD (pH = 7.4): 2.7979295
• Log P: 3.9681091
• 摩尔折射率: 118.9717 cm^3
• 极化性: 45.11701 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 13
• 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