1-(1,4-dioxan-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 625747
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCOC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1n(cnc1c1ccccc1)CC1COCCO1
• InChI: InChI=1S/C23H26N2O3/c1-16-12-21(26-3)17(2)11-20(16)23-22(18-7-5-4-6-8-18)24-15-25(23)13-19-14-27-9-10-28-19/h4-8,11-12,15,19H,9-10,13-14H2,1-3H3
• InChIKey: IIUKTDNTCHTQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenylimidazole
• 别名: 1-(1,4-dioxan-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.086039
• LogD (pH = 7.4): 4.3374844
• Log P: 4.3422165
• 摩尔折射率: 110.0212 cm^3
• 极化性: 44.912254 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.05
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5