2-(2-oxo-2-phenylethyl)isoquinolin-2-ium bromide

• ChemBase编号: 84688
• 分子式: C17H14BrNO
• 平均质量: 328.20316
• 单一同位素质量: 327.02587607
• SMILES: [n+]1(cc2ccccc2cc1)CC(=O)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccccc1)C[n+]1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C17H14NO.BrH/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18;/h1-12H,13H2;1H/q+1;/p-1
• InChIKey: ULPONTPMGPNKNZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-phenylethyl)isoquinolin-2-ium bromide
• IUPAC传统名: 2-(2-oxo-2-phenylethyl)isoquinolin-2-ium bromide
• 别名: 2-isoquinolinium-2-yl-1-phenylethan-1-one bromide

登记号

• MDL号: MFCD00031850
• PubChem SID: 162071804
• PubChem CID: 2794851

理论计算性质

• Acid pKa: 15.073037
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.96609586
• LogD (pH = 7.4): -0.96609586
• Log P: -0.96609586
• 摩尔折射率: 76.4084 cm^3
• 极化性: 30.605413 Å^3
• 极化表面积: 20.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true