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

• ChemBase编号: 193982
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-26-15-10-13-14(11-16(15)27-2)22-20(25)17(18(13)23)19(24)21-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: INCVKJVTJIVAQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249892
• PubChem CID: 54682409

理论计算性质

• Acid pKa: 6.260889
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4760177
• LogD (pH = 7.4): 0.38458532
• Log P: 1.5453638
• 摩尔折射率: 102.2587 cm^3
• 极化性: 38.146965 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6
• 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