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

• ChemBase编号: 855530
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c1(nc(no1)c1ccccc1)c1n(ccn1)CCc1occc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)c1nccn1CCc1ccco1
• InChI: InChI=1S/C17H14N4O2/c1-2-5-13(6-3-1)15-19-17(23-20-15)16-18-9-11-21(16)10-8-14-7-4-12-22-14/h1-7,9,11-12H,8,10H2
• InChIKey: HQOQMQDTHRAUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(furan-2-yl)ethyl]-1H-imidazol-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[2-(furan-2-yl)ethyl]imidazol-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[2-(2-furyl)ethyl]-1H-imidazol-2-yl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5225503
• LogD (pH = 7.4): 3.5287802
• Log P: 3.5288603
• 摩尔折射率: 116.8726 cm^3
• 极化性: 32.136154 Å^3
• 极化表面积: 69.88 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: 3.96
• LOG S: -4.82
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5