2-(2,2-dimethyloxan-4-yl)-1-(2-phenylethyl)-1H-imidazole

• ChemBase编号: 547046
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(n(ccn1)CCc1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1CCc1ccccc1
• InChI: InChI=1S/C18H24N2O/c1-18(2)14-16(9-13-21-18)17-19-10-12-20(17)11-8-15-6-4-3-5-7-15/h3-7,10,12,16H,8-9,11,13-14H2,1-2H3
• InChIKey: DJEIXSZBNLUNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-1-(2-phenylethyl)-1H-imidazole
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-1-(2-phenylethyl)imidazole
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(2-phenylethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3831263
• LogD (pH = 7.4): 3.2012558
• Log P: 3.3328085
• 摩尔折射率: 85.5255 cm^3
• 极化性: 33.04729 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.93
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4