3-ethyl-5-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole

• ChemBase编号: 827891
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(ncc1)C1COCC1)c1cc(c2nc(no2)CC)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)n1ccnc1C1CCOC1
• InChI: InChI=1S/C17H18N4O2/c1-2-15-19-17(23-20-15)12-4-3-5-14(10-12)21-8-7-18-16(21)13-6-9-22-11-13/h3-5,7-8,10,13H,2,6,9,11H2,1H3
• InChIKey: NXDJYPSHLHBRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-{3-[2-(oxolan-3-yl)imidazol-1-yl]phenyl}-1,2,4-oxadiazole
• 别名: 3-ethyl-5-{3-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1707892
• LogD (pH = 7.4): 2.9305
• Log P: 2.9751413
• 摩尔折射率: 107.4118 cm^3
• 极化性: 33.65375 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.41
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4