2-(5-{4-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)-2-methylpropane-1,3-diol

• ChemBase编号: 639054
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(N(C)C)C)cc1)C(CO)(CO)C
• Canonical SMILES: OCC(n1cnc(c1c1ccc(cc1)C(N(C)C)C)c1ccccc1)(CO)C
• InChI: InChI=1S/C23H29N3O2/c1-17(25(3)4)18-10-12-20(13-11-18)22-21(19-8-6-5-7-9-19)24-16-26(22)23(2,14-27)15-28/h5-13,16-17,27-28H,14-15H2,1-4H3
• InChIKey: QLVQVEDUPGZNIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44621825
• LogD (pH = 7.4): 1.2909346
• Log P: 2.9968655
• 摩尔折射率: 113.5419 cm^3
• 极化性: 46.548355 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.44
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7