2-[2-(2,6-difluorophenyl)-2-oxoethyl]isoquinolin-2-ium bromide

• ChemBase编号: 95292
• 分子式: C17H12BrF2NO
• 平均质量: 364.1840864
• 单一同位素质量: 363.00703245
• SMILES: [n+]1(cc2ccccc2cc1)CC(=O)c1c(cccc1F)F.[Br-]
• Canonical SMILES: Fc1cccc(c1C(=O)C[n+]1ccc2c(c1)cccc2)F.[Br-]
• InChI: InChI=1S/C17H12F2NO.BrH/c18-14-6-3-7-15(19)17(14)16(21)11-20-9-8-12-4-1-2-5-13(12)10-20;/h1-10H,11H2;1H/q+1;/p-1
• InChIKey: IOKUPGHWWNVZBW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,6-difluorophenyl)-2-oxoethyl]isoquinolin-2-ium bromide
• IUPAC传统名: 2-[2-(2,6-difluorophenyl)-2-oxoethyl]isoquinolin-2-ium bromide
• 别名: 1-(2,6-difluorophenyl)-2-isoquinolinium-2-ylethan-1-one bromide

登记号

• MDL号: MFCD00205993
• PubChem SID: 162081942
• PubChem CID: 2779517

理论计算性质

• Acid pKa: 13.482612
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.680692
• LogD (pH = 7.4): -0.6806923
• Log P: -0.68069196
• 摩尔折射率: 76.8412 cm^3
• 极化性: 29.80134 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