4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase编号: 180817
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)CCC(=O)C)O
• Canonical SMILES: COc1ccc2c(c1)c(O)c(c(n2)C)CCC(=O)C
• InChI: InChI=1S/C15H17NO3/c1-9(17)4-6-12-10(2)16-14-7-5-11(19-3)8-13(14)15(12)18/h5,7-8H,4,6H2,1-3H3,(H,16,18)
• InChIKey: WPUANESYLXLGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC传统名: 4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one
• 别名: 4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one

登记号

• CAS号: 332150-27-3
• MDL号: MFCD01143178
• PubChem SID: 164236727
• PubChem CID: 790311

理论计算性质

• Acid pKa: 10.35174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.211251
• LogD (pH = 7.4): 2.2124772
• Log P: 2.2129765
• 摩尔折射率: 72.4746 cm^3
• 极化性: 29.262402 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