2-(1H-imidazol-4-yl)-1-(2-phenoxyethyl)-1H-imidazole

• ChemBase ID: 690999
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(c2nc[nH]c2)n(ccn1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C14H14N4O/c1-2-4-12(5-3-1)19-9-8-18-7-6-16-14(18)13-10-15-11-17-13/h1-7,10-11H,8-9H2,(H,15,17)
• InChIKey: BDORMZALAKAONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)-1-(2-phenoxyethyl)-1H-imidazole
• IUPAC Traditional name: 2-(1H-imidazol-4-yl)-1-(2-phenoxyethyl)imidazole
• Synonyms: 1-(2-phenoxyethyl)-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.75
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.98

JChem

• Molar Refractivity: 82.1461 cm^3
• Polarizability: 28.107302 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.306869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8036919
• LogD (pH = 7.4): 2.0111287
• Log P: 2.014652