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

• ChemBase编号: 194228
• 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)NC(c1ccccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H20N2O5/c1-11(12-7-5-4-6-8-12)21-19(24)17-18(23)13-9-15(26-2)16(27-3)10-14(13)22-20(17)25/h4-11H,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: YDSSPXRGUGAOQG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250138
• PubChem CID: 54682416

理论计算性质

• Acid pKa: 6.275009
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6059865
• LogD (pH = 7.4): 0.5253714
• Log P: 1.6732776
• 摩尔折射率: 101.9225 cm^3
• 极化性: 38.14455 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5
• 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