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

• ChemBase编号: 359096
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(noc1Cn1c(ncc1)c1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C16H16N4O2/c1-2-4-12(5-3-1)16-17-7-8-20(16)10-14-18-15(19-22-14)13-6-9-21-11-13/h1-5,7-8,13H,6,9-11H2
• InChIKey: SVNHWDTXMBFQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[(2-phenylimidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(2-phenyl-1H-imidazol-1-yl)methyl]-3-(tetrahydrofuran-3-yl)-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): 1.7702787
• LogD (pH = 7.4): 2.3395648
• Log P: 2.358819
• 摩尔折射率: 92.1869 cm^3
• 极化性: 31.126213 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: 0.97
• LOG S: -2.19
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4