5-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 475407
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)CC(C)(C)C
• Canonical SMILES: CC(Cc1n(cnc1c1ccccc1)CC1CCOCC1)(C)C
• InChI: InChI=1S/C20H28N2O/c1-20(2,3)13-18-19(17-7-5-4-6-8-17)21-15-22(18)14-16-9-11-23-12-10-16/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: LWEKORHKFCEPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)-4-phenylimidazole
• 别名: 5-(2,2-dimethylpropyl)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6859674
• LogD (pH = 7.4): 4.2647586
• Log P: 4.287033
• 摩尔折射率: 95.2656 cm^3
• 极化性: 38.213493 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.03
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5