2-{2-[4-phenyl-5-(2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 576566
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c(ncn1CCOCCO)c1ccccc1)c1c(cc(cc1C)C)C
• Canonical SMILES: OCCOCCn1cnc(c1c1c(C)cc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-13-17(2)20(18(3)14-16)22-21(19-7-5-4-6-8-19)23-15-24(22)9-11-26-12-10-25/h4-8,13-15,25H,9-12H2,1-3H3
• InChIKey: BLMDFKMMRBYVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-phenyl-5-(2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[4-phenyl-5-(2,4,6-trimethylphenyl)imidazol-1-yl]ethoxy}ethanol
• 别名: 2-[2-(5-mesityl-4-phenyl-1H-imidazol-1-yl)ethoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.121206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.229564
• LogD (pH = 7.4): 4.477308
• Log P: 4.4819407
• 摩尔折射率: 106.1468 cm^3
• 极化性: 43.021324 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.92
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7