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

• ChemBase编号: 188494
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: c1(c(c2c(nc1C)cccc2)O)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C14H15NO2/c1-9(16)7-8-11-10(2)15-13-6-4-3-5-12(13)14(11)17/h3-6H,7-8H2,1-2H3,(H,15,17)
• InChIKey: JJTBQQQQMUTHSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 37126-99-1
• MDL号: MFCD01143176
• PubChem SID: 164244404
• PubChem CID: 790307

理论计算性质

• Acid pKa: 10.16186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.36907
• LogD (pH = 7.4): 2.3698893
• Log P: 2.370648
• 摩尔折射率: 66.0114 cm^3
• 极化性: 26.764566 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 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