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

• ChemBase编号: 186240
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: n1c(c(c(c2c1c(OC)ccc2)C)CCC(=O)C)O
• Canonical SMILES: COc1cccc2c1nc(O)c(c2C)CCC(=O)C
• InChI: InChI=1S/C15H17NO3/c1-9(17)7-8-12-10(2)11-5-4-6-13(19-3)14(11)16-15(12)18/h4-6H,7-8H2,1-3H3,(H,16,18)
• InChIKey: OEYPWYGDOUGJDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242150
• PubChem CID: 573708

理论计算性质

• Acid pKa: 11.701867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1894763
• LogD (pH = 7.4): 3.1894636
• Log P: 3.1894853
• 摩尔折射率: 73.2378 cm^3
• 极化性: 29.270086 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: Rare Derivatives of Natural Compounds