ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-5-methylhexanoate

• ChemBase编号: 225958
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)CC(C)C
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)CC(C)C
• InChI: InChI=1S/C18H23NO4/c1-4-23-15(20)10-12(9-11(2)3)16-17(21)13-7-5-6-8-14(13)19-18(16)22/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,21,22)
• InChIKey: LVNPLKGFERSDCX-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)-5-methylhexanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-5-methylhexanoate

登记号

• PubChem SID: 164281868
• PubChem CID: 71691956

理论计算性质

• Acid pKa: 7.387125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7683303
• LogD (pH = 7.4): 2.4670646
• Log P: 2.773919
• 摩尔折射率: 90.2129 cm^3
• 极化性: 34.10708 Å^3
• 极化表面积: 75.63 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