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

• ChemBase编号: 182567
• 分子式: C14H14BrNO2
• 平均质量: 308.17046
• 单一同位素质量: 307.02079069
• SMILES: c12c(c(c(nc1ccc(c2)Br)C)CCC(=O)C)O
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cc(cc2)Br
• InChI: InChI=1S/C14H14BrNO2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5H2,1-2H3,(H,16,18)
• InChIKey: MFPMJFOSVSWBTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238477
• PubChem CID: 838429

理论计算性质

• Acid pKa: 10.031947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1391768
• LogD (pH = 7.4): 3.138403
• Log P: 3.1394005
• 摩尔折射率: 73.6342 cm^3
• 极化性: 29.450428 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: Rare Derivatives of Natural Compounds