4-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol

• ChemBase编号: 726392
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H17N3O2/c25-18-10-7-16(8-11-18)19-12-9-17(14-22-19)21-23-20(24-26-21)13-6-15-4-2-1-3-5-15/h1-5,7-12,14,25H,6,13H2
• InChIKey: HEHPLUVLVWORDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.518424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1125054
• LogD (pH = 7.4): 5.110884
• Log P: 5.1141853
• 摩尔折射率: 110.3112 cm^3
• 极化性: 39.52753 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.62
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 5