4-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase编号: 184005
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: n1c2c(c(c(c1C)CCC(=O)C)O)cccc2OC
• Canonical SMILES: COc1cccc2c1nc(C)c(c2O)CCC(=O)C
• InChI: InChI=1S/C15H17NO3/c1-9(17)7-8-11-10(2)16-14-12(15(11)18)5-4-6-13(14)19-3/h4-6H,7-8H2,1-3H3,(H,16,18)
• InChIKey: MHIXGUBHMCQJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC传统名: 4-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)butan-2-one

登记号

• PubChem SID: 164239915
• PubChem CID: 790309

理论计算性质

• Acid pKa: 10.4015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2128844
• LogD (pH = 7.4): 2.21255
• Log P: 2.2129765
• 摩尔折射率: 72.4746 cm^3
• 极化性: 29.269035 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 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