2-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutan-1-ol

• ChemBase编号: 395472
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(n(cnc1c1ccccc1)C(C(C)C)CO)c1c(c(OC)ccc1)OC
• Canonical SMILES: OCC(n1cnc(c1c1cccc(c1OC)OC)c1ccccc1)C(C)C
• InChI: InChI=1S/C22H26N2O3/c1-15(2)18(13-25)24-14-23-20(16-9-6-5-7-10-16)21(24)17-11-8-12-19(26-3)22(17)27-4/h5-12,14-15,18,25H,13H2,1-4H3
• InChIKey: OGJQLRIPQXCSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutan-1-ol
• IUPAC传统名: 2-[5-(2,3-dimethoxyphenyl)-4-phenylimidazol-1-yl]-3-methylbutan-1-ol
• 别名: 2-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 14.991687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8336077
• LogD (pH = 7.4): 3.9751565
• Log P: 3.9773798
• 摩尔折射率: 106.3205 cm^3
• 极化性: 43.88367 Å^3
• 极化表面积: 56.51 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.57
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 7