5-[5-(oxan-2-yl)furan-2-yl]-4-phenyl-1H-imidazole

• ChemBase ID: 497405
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1(c2oc(cc2)C2OCCCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-2-6-13(7-3-1)17-18(20-12-19-17)16-10-9-15(22-16)14-8-4-5-11-21-14/h1-3,6-7,9-10,12,14H,4-5,8,11H2,(H,19,20)
• InChIKey: QRHFCQMYZOGFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(oxan-2-yl)furan-2-yl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-[5-(oxan-2-yl)furan-2-yl]-5-phenyl-3H-imidazole
• Synonyms: 4-phenyl-5-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3562355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1521306
• LogD (pH = 7.4): 3.2202349
• Log P: 3.2212358
• Molar Refractivity: 84.4384 cm^3
• Polarizability: 35.134586 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.61
• LOG S: -5.28
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3