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

• ChemBase编号: 194398
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H28N2O5/c1-4-5-6-7-8-9-10-21-19(24)17-18(23)13-11-15(26-2)16(27-3)12-14(13)22-20(17)25/h11-12H,4-10H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: BQNPZKKRFIAPTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250308
• PubChem CID: 54682427

理论计算性质

• Acid pKa: 6.2505927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.56352
• LogD (pH = 7.4): 1.4642235
• Log P: 2.6344032
• 摩尔折射率: 105.1687 cm^3
• 极化性: 39.606373 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 10
• 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