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

• ChemBase编号: 638391
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n(cnc1c1ccccc1)Cc1cc(no1)CC(C)C)c1ncc[nH]1
• Canonical SMILES: CC(Cc1noc(c1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-14(2)10-16-11-17(26-24-16)12-25-13-23-18(15-6-4-3-5-7-15)19(25)20-21-8-9-22-20/h3-9,11,13-14H,10,12H2,1-2H3,(H,21,22)
• InChIKey: GCULYUFBGDPNHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.017015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.142912
• LogD (pH = 7.4): 3.5025907
• Log P: 3.5103424
• 摩尔折射率: 110.9077 cm^3
• 极化性: 39.814156 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.49
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6