ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase编号: 226045
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1c(=O)[nH]c2c(c1)ccc(c2)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C24H22N2O6/c1-3-32-20(27)12-16(21-22(28)15-6-4-5-7-18(15)25-24(21)30)17-10-13-8-9-14(31-2)11-19(13)26-23(17)29/h4-11,16H,3,12H2,1-2H3,(H,26,29)(H2,25,28,30)
• InChIKey: HZHONRPBOBQFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

登记号

• PubChem SID: 164281955
• PubChem CID: 71692029

理论计算性质

• Acid pKa: 6.918237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.063672
• LogD (pH = 7.4): 1.4763006
• Log P: 2.079921
• 摩尔折射率: 121.5576 cm^3
• 极化性: 44.700226 Å^3
• 极化表面积: 113.96 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