5-[2-(5-methylfuran-2-yl)propyl]-4-phenyl-1H-imidazole

• ChemBase ID: 751445
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1(c(nc[nH]1)c1ccccc1)CC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(Cc1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C17H18N2O/c1-12(16-9-8-13(2)20-16)10-15-17(19-11-18-15)14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,18,19)
• InChIKey: TYOXWRHZDMPADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-methylfuran-2-yl)propyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-[2-(5-methylfuran-2-yl)propyl]-5-phenyl-3H-imidazole
• Synonyms: 5-[2-(5-methyl-2-furyl)propyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.4
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 4.99

JChem

• Molar Refractivity: 80.3129 cm^3
• Polarizability: 31.7264 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.804538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9900875
• LogD (pH = 7.4): 3.6276834
• Log P: 3.6571813