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

• ChemBase编号: 194181
• 分子式: C24H36N2O5
• 平均质量: 432.55304
• 单一同位素质量: 432.26242226
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H36N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-25-23(28)21-22(27)17-15-19(30-2)20(31-3)16-18(17)26-24(21)29/h15-16H,4-14H2,1-3H3,(H,25,28)(H2,26,27,29)
• InChIKey: FHTYFVKAWQOXSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250091
• PubChem CID: 54682414

理论计算性质

• Acid pKa: 6.2505927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.3417945
• LogD (pH = 7.4): 3.2424982
• Log P: 4.412678
• 摩尔折射率: 123.5727 cm^3
• 极化性: 46.95528 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 14
• 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