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

• ChemBase编号: 370636
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(noc1CCc1nc(no1)c1cc(ccc1)C)C1COCC1
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H18N4O3/c1-11-3-2-4-12(9-11)16-18-14(23-20-16)5-6-15-19-17(21-24-15)13-7-8-22-10-13/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: IMCFKUDEPPPZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-methylphenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(3-methylphenyl)-5-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-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): 3.3874052
• LogD (pH = 7.4): 3.3874054
• Log P: 3.3874054
• 摩尔折射率: 99.5516 cm^3
• 极化性: 33.000145 Å^3
• 极化表面积: 87.07 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: 7
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5