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

• ChemBase编号: 617539
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(noc1c1ccc(n2cncc2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H14N4O2/c1-3-13(19-7-6-16-10-19)4-2-11(1)15-17-14(18-21-15)12-5-8-20-9-12/h1-4,6-7,10,12H,5,8-9H2
• InChIKey: MTCOJYROZNWKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-(imidazol-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[4-(1H-imidazol-1-yl)phenyl]-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): 1.518329
• LogD (pH = 7.4): 2.052414
• Log P: 2.088305
• 摩尔折射率: 98.3442 cm^3
• 极化性: 30.048897 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 1.49
• LOG S: -2.53
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3