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

• ChemBase编号: 782183
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1nc(on1)C1CCCC1
• Canonical SMILES: C1OCC(C1)c1n(cnc1c1ccccc1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H24N4O2/c1-2-6-15(7-3-1)19-20(17-10-11-26-13-17)25(14-22-19)12-18-23-21(27-24-18)16-8-4-5-9-16/h1-3,6-7,14,16-17H,4-5,8-13H2
• InChIKey: URJOGMWBOFPBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-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): 3.163674
• LogD (pH = 7.4): 3.6103816
• Log P: 3.6217372
• 摩尔折射率: 103.4498 cm^3
• 极化性: 40.19985 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: 2.45
• LOG S: -3.95
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5