4-(4-hydroxy-2,6-dimethylquinolin-3-yl)butan-2-one

• ChemBase编号: 184824
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c12c(c(c(nc1ccc(c2)C)C)CCC(=O)C)O
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cc(cc2)C
• InChI: InChI=1S/C15H17NO2/c1-9-4-7-14-13(8-9)15(18)12(11(3)16-14)6-5-10(2)17/h4,7-8H,5-6H2,1-3H3,(H,16,18)
• InChIKey: VBAFYOQIWGMAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-2,6-dimethylquinolin-3-yl)butan-2-one
• IUPAC传统名: 4-(4-hydroxy-2,6-dimethylquinolin-3-yl)butan-2-one

登记号

• PubChem SID: 164240734
• PubChem CID: 838428

理论计算性质

• Acid pKa: 10.38098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8821635
• LogD (pH = 7.4): 2.8835986
• Log P: 2.8840692
• 摩尔折射率: 71.0526 cm^3
• 极化性: 28.52947 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