5-(1H-imidazol-2-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase ID: 397031
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)c1ncc[nH]1
• Canonical SMILES: C1COC(C1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-2-5-13(6-3-1)15-16(17-18-8-9-19-17)21(12-20-15)11-14-7-4-10-22-14/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,18,19)
• InChIKey: QWEUFFNSQYBQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(1H-imidazol-2-yl)-1-(oxolan-2-ylmethyl)-4-phenylimidazole
• Synonyms: 5'-phenyl-3'-(tetrahydrofuran-2-ylmethyl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.023036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9839002
• LogD (pH = 7.4): 2.3485174
• Log P: 2.356418
• Molar Refractivity: 94.8623 cm^3
• Polarizability: 34.292557 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.06
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4