4-hydroxy-6,7-dimethoxy-2-oxo-N-(3-phenylpropyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194446
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-27-16-11-14-15(12-17(16)28-2)23-21(26)18(19(14)24)20(25)22-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: DMFMOJHTULMMTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250356
• PubChem CID: 54682432

理论计算性质

• Acid pKa: 6.2402835
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9174815
• LogD (pH = 7.4): 0.8103318
• Log P: 1.9899324
• 摩尔折射率: 106.8597 cm^3
• 极化性: 39.983616 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7
• 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