(2-fluoro-5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}phenyl)methanol

• ChemBase编号: 428707
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(cc(c(cc1)F)CO)c1c(OCCn2cncc2)cccc1
• Canonical SMILES: OCc1cc(ccc1F)c1ccccc1OCCn1cncc1
• InChI: InChI=1S/C18H17FN2O2/c19-17-6-5-14(11-15(17)12-22)16-3-1-2-4-18(16)23-10-9-21-8-7-20-13-21/h1-8,11,13,22H,9-10,12H2
• InChIKey: HKKCNYIWEKNPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-fluoro-5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}phenyl)methanol
• IUPAC传统名: (2-fluoro-5-{2-[2-(imidazol-1-yl)ethoxy]phenyl}phenyl)methanol
• 别名: {4-fluoro-2'-[2-(1H-imidazol-1-yl)ethoxy]biphenyl-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.469677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.214297
• LogD (pH = 7.4): 2.6787412
• Log P: 2.745079
• 摩尔折射率: 86.6302 cm^3
• 极化性: 34.061565 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.37
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6