ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-[4-(propan-2-yloxy)phenyl]propanoate

• ChemBase编号: 226135
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)c1ccc(OC(C)C)cc1
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C23H25NO5/c1-4-28-20(25)13-18(15-9-11-16(12-10-15)29-14(2)3)21-22(26)17-7-5-6-8-19(17)24-23(21)27/h5-12,14,18H,4,13H2,1-3H3,(H2,24,26,27)
• InChIKey: XVYAHVODXQFSTO-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-[4-(propan-2-yloxy)phenyl]propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(4-isopropoxyphenyl)propanoate

登记号

• PubChem SID: 164282045
• PubChem CID: 71692108

理论计算性质

• Acid pKa: 7.007825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3340142
• LogD (pH = 7.4): 2.808903
• Log P: 3.3472784
• 摩尔折射率: 112.1879 cm^3
• 极化性: 42.530743 Å^3
• 极化表面积: 84.86 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