2-[2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)ethoxy]ethan-1-ol

• ChemBase编号: 713215
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1c(c(n(c1)CCOCCO)c1cc(C(N(C)C)C)ccc1)c1ccccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1cccc(c1)C(N(C)C)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-18(25(2)3)20-10-7-11-21(16-20)23-22(19-8-5-4-6-9-19)24-17-26(23)12-14-28-15-13-27/h4-11,16-18,27H,12-15H2,1-3H3
• InChIKey: GPTDGYAVNITQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenylimidazol-1-yl)ethoxy]ethanol
• 别名: 2-[2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)ethoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.121207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26238787
• LogD (pH = 7.4): 1.355528
• Log P: 3.2996483
• 摩尔折射率: 113.9847 cm^3
• 极化性: 46.625484 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.48
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9