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

• ChemBase编号: 509109
• 分子式: C21H16FN3O2
• 平均质量: 361.3690432
• 单一同位素质量: 361.12265499
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(c2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H16FN3O2/c22-17-8-5-14(6-9-17)11-20-24-21(27-25-20)15-7-10-19(23-12-15)18-4-2-1-3-16(18)13-26/h1-10,12,26H,11,13H2
• InChIKey: QGEBFYQXRJRYJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0856905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.359019
• LogD (pH = 7.4): 4.3595295
• Log P: 4.359536
• 摩尔折射率: 110.7616 cm^3
• 极化性: 39.229046 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.67
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 5