3-(2-methylphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole

• ChemBase编号: 725417
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(on1)CCCc1nc(no1)C1COCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H20N4O3/c1-12-5-2-3-6-14(12)18-20-16(25-22-18)8-4-7-15-19-17(21-24-15)13-9-10-23-11-13/h2-3,5-6,13H,4,7-11H2,1H3
• InChIKey: DBKRZTPNSAUYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methylphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• 别名: 3-(2-methylphenyl)-5-{3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8076444
• LogD (pH = 7.4): 3.8076446
• Log P: 3.8076446
• 摩尔折射率: 104.1526 cm^3
• 极化性: 34.833603 Å^3
• 极化表面积: 87.07 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: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.89
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6