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

• ChemBase编号: 819337
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(noc1c1cc(c2ncc[nH]2)ccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H14N4O2/c1-2-10(13-16-5-6-17-13)8-11(3-1)15-18-14(19-21-15)12-4-7-20-9-12/h1-3,5-6,8,12H,4,7,9H2,(H,16,17)
• InChIKey: XYMVDEAEKBKPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.626008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5848176
• LogD (pH = 7.4): 2.2531765
• Log P: 2.2823482
• 摩尔折射率: 98.4522 cm^3
• 极化性: 30.045586 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.68
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3