1-(1H-imidazol-2-ylmethyl)-5-[(E)-2-(2-methoxyphenyl)ethenyl]-4-phenyl-1H-imidazole

• ChemBase编号: 515245
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc[nH]1)/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/c1n(cnc1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H20N4O/c1-27-20-10-6-5-7-17(20)11-12-19-22(18-8-3-2-4-9-18)25-16-26(19)15-21-23-13-14-24-21/h2-14,16H,15H2,1H3,(H,23,24)/b12-11+
• InChIKey: TYPCCCPZAARWCH-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-5-[(E)-2-(2-methoxyphenyl)ethenyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-5-[(E)-2-(2-methoxyphenyl)ethenyl]-4-phenylimidazole
• 别名: 1-(1H-imidazol-2-ylmethyl)-5-[(E)-2-(2-methoxyphenyl)vinyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.227337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7227535
• LogD (pH = 7.4): 3.7926261
• Log P: 3.892868
• 摩尔折射率: 107.3636 cm^3
• 极化性: 42.02256 Å^3
• 极化表面积: 55.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.12
• 极化表面积: 55.73 Å^2