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

• ChemBase编号: 462195
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)Cc1nc(on1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)Cn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2S/c1-2-5-14(6-3-1)18-19(15-8-10-27-12-15)24(13-21-18)11-17-22-20(26-23-17)16-7-4-9-25-16/h1-3,5-6,8,10,12-13,16H,4,7,9,11H2
• InChIKey: KAQTXNUSGNITMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-3-{[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(oxolan-2-yl)-3-{[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-{[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]methyl}-5-(tetrahydrofuran-2-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): 3.6902847
• LogD (pH = 7.4): 3.8788996
• Log P: 3.8820262
• 摩尔折射率: 103.713 cm^3
• 极化性: 41.474026 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: 2.33
• LOG S: -3.95
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5