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

• ChemBase编号: 845943
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(n(ccn1)CCOc1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1CCOc1ccccc1
• InChI: InChI=1S/C18H24N2O2/c1-18(2)14-15(8-12-22-18)17-19-9-10-20(17)11-13-21-16-6-4-3-5-7-16/h3-7,9-10,15H,8,11-14H2,1-2H3
• InChIKey: HDABQUOEYDCAHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.017546
• LogD (pH = 7.4): 2.8357558
• Log P: 2.9637237
• 摩尔折射率: 86.7101 cm^3
• 极化性: 33.791134 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.94
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5