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

• ChemBase编号: 596188
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(n(cnc1c1ccccc1)Cc1cc(on1)c1occc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)Cc1noc(c1)c1ccco1
• InChI: InChI=1S/C21H17N5O2/c1-14-19(23-12-22-14)21-20(15-6-3-2-4-7-15)24-13-26(21)11-16-10-18(28-25-16)17-8-5-9-27-17/h2-10,12-13H,11H2,1H3,(H,22,23)
• InChIKey: GPGUTQRLHVQFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-yl)-3-{[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-(furan-2-yl)-3-{[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-{[5-(2-furyl)isoxazol-3-yl]methyl}-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.033003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.801257
• LogD (pH = 7.4): 2.392195
• Log P: 2.4096189
• 摩尔折射率: 104.0482 cm^3
• 极化性: 42.81882 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 5