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

• ChemBase编号: 631183
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(onc1CCn1c(ncc1)C1COCC1)c1ccccc1
• Canonical SMILES: C1OCC(C1)c1nccn1CCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-2-4-13(5-3-1)17-19-15(20-23-17)6-9-21-10-8-18-16(21)14-7-11-22-12-14/h1-5,8,10,14H,6-7,9,11-12H2
• InChIKey: UCGYMUAIFWKJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-5-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}-5-phenyl-1,2,4-oxadiazole
• 别名: 5-phenyl-3-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-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): 1.5937755
• LogD (pH = 7.4): 2.4595902
• Log P: 2.5495994
• 摩尔折射率: 96.8863 cm^3
• 极化性: 32.902973 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.91
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5