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

• ChemBase编号: 715458
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nc(on1)CCc1nc(no1)C1COCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H18N4O3/c1-11-4-2-3-5-13(11)17-19-15(24-21-17)7-6-14-18-16(20-23-14)12-8-9-22-10-12/h2-5,12H,6-10H2,1H3
• InChIKey: JNISOTLRGJCWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methylphenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(2-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: 33.00021 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