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

• ChemBase ID: 713215
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenylimidazol-1-yl)ethoxy]ethanol
• Synonyms: 2-[2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)ethoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26238787
• LogD (pH = 7.4): 1.355528
• Log P: 3.2996483
• Molar Refractivity: 113.9847 cm^3
• Polarizability: 46.625484 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.48
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9