5-{3-[1-(dimethylamino)ethyl]phenyl}-2,3-difluorophenol

• ChemBase编号: 427093
• 分子式: C16H17F2NO
• 平均质量: 277.3090864
• 单一同位素质量: 277.12782061
• SMILES: c1(c(cc(cc1O)c1cc(C(N(C)C)C)ccc1)F)F
• Canonical SMILES: CC(c1cccc(c1)c1cc(O)c(c(c1)F)F)N(C)C
• InChI: InChI=1S/C16H17F2NO/c1-10(19(2)3)11-5-4-6-12(7-11)13-8-14(17)16(18)15(20)9-13/h4-10,20H,1-3H3
• InChIKey: AABVPIYNVBURSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(dimethylamino)ethyl]phenyl}-2,3-difluorophenol
• IUPAC传统名: 5-{3-[1-(dimethylamino)ethyl]phenyl}-2,3-difluorophenol
• 别名: 3'-[1-(dimethylamino)ethyl]-4,5-difluorobiphenyl-3-ol

理论计算性质

JChem

• Acid pKa: 7.408272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9914704
• LogD (pH = 7.4): 2.4519365
• Log P: 2.6468515
• 摩尔折射率: 76.5694 cm^3
• 极化性: 30.05764 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.98
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3