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

• ChemBase编号: 194591
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H24N2O5/c1-4-5-6-7-8-19-17(22)15-16(21)11-9-13(24-2)14(25-3)10-12(11)20-18(15)23/h9-10H,4-8H2,1-3H3,(H,19,22)(H2,20,21,23)
• InChIKey: FUKVYVJJWAUVFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250501
• PubChem CID: 54680117

理论计算性质

• Acid pKa: 6.2505927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6743827
• LogD (pH = 7.4): 0.5750862
• Log P: 1.7452658
• 摩尔折射率: 95.9667 cm^3
• 极化性: 35.93699 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8
• 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