3-({5-[(2E)-but-2-en-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-cyclopropyl-1,2,4-oxadiazole

• ChemBase编号: 494298
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)/C(=C/C)/C)Cc1nc(on1)C1CC1
• Canonical SMILES: C/C=C(/c1n(cnc1c1ccccc1)Cc1noc(n1)C1CC1)\C
• InChI: InChI=1S/C19H20N4O/c1-3-13(2)18-17(14-7-5-4-6-8-14)20-12-23(18)11-16-21-19(24-22-16)15-9-10-15/h3-8,12,15H,9-11H2,1-2H3/b13-3+
• InChIKey: QRLSTYQKMBZHIX-QLKAYGNNSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[(2E)-but-2-en-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-cyclopropyl-1,2,4-oxadiazole
• IUPAC传统名: 3-({5-[(2E)-but-2-en-2-yl]-4-phenylimidazol-1-yl}methyl)-5-cyclopropyl-1,2,4-oxadiazole
• 别名: 5-cyclopropyl-3-({5-[(1E)-1-methylprop-1-en-1-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-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): 4.1411533
• LogD (pH = 7.4): 4.430938
• Log P: 4.436554
• 摩尔折射率: 94.7723 cm^3
• 极化性: 36.478333 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.58
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5