5-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-4-phenyl-1H-imidazole

• ChemBase ID: 748177
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-26-18-9-5-8-17(21(18)27-13-12-25-11-10-22-15-25)20-19(23-14-24-20)16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,23,24)
• InChIKey: QZADLRVOFNISPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-{2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}-5-phenyl-3H-imidazole
• Synonyms: 5-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.358018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.309197
• LogD (pH = 7.4): 2.9767973
• Log P: 3.0466623
• Molar Refractivity: 103.6576 cm^3
• Polarizability: 42.295753 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.98
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7