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

• ChemBase编号: 193894
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCCCC
• Canonical SMILES: CCCCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H30N2O5/c1-4-5-6-7-8-9-10-11-22-20(25)18-19(24)14-12-16(27-2)17(28-3)13-15(14)23-21(18)26/h12-13H,4-11H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: JZNSQUHXSKNYFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249804
• PubChem CID: 54682403

理论计算性质

• Acid pKa: 6.2505927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0080886
• LogD (pH = 7.4): 1.9087921
• Log P: 3.0789719
• 摩尔折射率: 109.7697 cm^3
• 极化性: 41.44248 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 11
• 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