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

• ChemBase编号: 858650
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1c(noc1CCn1c(ncc1)C1COCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CCn1ccnc1C1COCC1
• InChI: InChI=1S/C17H17ClN4O2/c18-14-3-1-12(2-4-14)16-20-15(24-21-16)5-8-22-9-7-19-17(22)13-6-10-23-11-13/h1-4,7,9,13H,5-6,8,10-11H2
• InChIKey: NUTDSWRHAPOVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-chlorophenyl)-5-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(4-chlorophenyl)-5-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-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): 2.1580129
• LogD (pH = 7.4): 3.0238018
• Log P: 3.1137874
• 摩尔折射率: 101.8169 cm^3
• 极化性: 34.801228 Å^3
• 极化表面积: 65.97 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: 2.78
• LOG S: -4.09
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5