ethyl 3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase编号: 226348
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc(c(cc1)OC)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO6/c1-4-29-19(24)12-15(13-9-10-17(27-2)18(11-13)28-3)20-21(25)14-7-5-6-8-16(14)23-22(20)26/h5-11,15H,4,12H2,1-3H3,(H2,23,25,26)
• InChIKey: GCXMHRGTRIZFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC传统名: ethyl 3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

登记号

• PubChem SID: 164282258
• PubChem CID: 71692291

理论计算性质

• Acid pKa: 7.025773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.403489
• LogD (pH = 7.4): 1.8904796
• Log P: 2.416224
• 摩尔折射率: 109.4837 cm^3
• 极化性: 41.38627 Å^3
• 极化表面积: 94.09 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