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

• ChemBase编号: 415841
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(onc1C1COCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C15H14N4O2/c1-2-4-12(11(3-1)14-16-6-7-17-14)15-18-13(19-21-15)10-5-8-20-9-10/h1-4,6-7,10H,5,8-9H2,(H,16,17)
• InChIKey: ZYDFDBYCUSBSSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.357556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6914117
• LogD (pH = 7.4): 2.2629135
• Log P: 2.2823482
• 摩尔折射率: 98.4522 cm^3
• 极化性: 30.053316 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: 0.84
• LOG S: -1.97
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3