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

• ChemBase编号: 381190
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(noc1CCCc1nc(no1)c1cc(ccc1)C)C1COCC1
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H20N4O3/c1-12-4-2-5-13(10-12)17-19-15(24-21-17)6-3-7-16-20-18(22-25-16)14-8-9-23-11-14/h2,4-5,10,14H,3,6-9,11H2,1H3
• InChIKey: UTFWQCLLAVYNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-methylphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• 别名: 3-(3-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: 34.833538 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