2-[5-(3,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol

• ChemBase编号: 861596
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(cc(c1)C)C)C(CO)(CO)C
• Canonical SMILES: OCC(n1cnc(c1c1cc(C)cc(c1)C)c1ccccc1)(CO)C
• InChI: InChI=1S/C21H24N2O2/c1-15-9-16(2)11-18(10-15)20-19(17-7-5-4-6-8-17)22-14-23(20)21(3,12-24)13-25/h4-11,14,24-25H,12-13H2,1-3H3
• InChIKey: RXRGVLLUPZUXHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.32236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4496279
• LogD (pH = 7.4): 3.6619968
• Log P: 3.6657364
• 摩尔折射率: 100.6628 cm^3
• 极化性: 41.180496 Å^3
• 极化表面积: 58.28 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: 2
• Log P: 3.76
• LOG S: -4.86
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5