(2-fluoro-5-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)methanol

• ChemBase编号: 344757
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(c2cc(c(cc2)F)CO)cc1
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C23H20FN3O2/c24-20-11-9-17(13-19(20)15-28)21-12-10-18(14-25-21)23-26-22(27-29-23)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-14,28H,4,7-8,15H2
• InChIKey: SJJIGBFYEFPQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-fluoro-5-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)methanol
• IUPAC传统名: (2-fluoro-5-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)methanol
• 别名: (2-fluoro-5-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.424158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.198647
• LogD (pH = 7.4): 5.199997
• Log P: 5.2000146
• 摩尔折射率: 119.9636 cm^3
• 极化性: 42.8391 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.5
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 7