3-phenyl-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 507388
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(noc1CCc1nc(no1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1noc(n1)CCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H16N4O2/c1-10(2)14-16-12(20-18-14)8-9-13-17-15(19-21-13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: WPSRVCMYBFJYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.85
• 极化表面积: 77.84 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0432773
• LogD (pH = 7.4): 4.0432773
• Log P: 4.0432773
• 摩尔折射率: 89.7161 cm^3
• 极化性: 29.40468 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5