3-{[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase ID: 569825
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: n1c(c(n(c1)Cc1nocc1)CCc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n(cnc1c1ccccc1)Cc1ccon1
• InChI: InChI=1S/C21H19N3O/c1-3-7-17(8-4-1)11-12-20-21(18-9-5-2-6-10-18)22-16-24(20)15-19-13-14-25-23-19/h1-10,13-14,16H,11-12,15H2
• InChIKey: KOOKVZGFNSKTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 3-{[4-phenyl-5-(2-phenylethyl)imidazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 3-{[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9935164
• LogD (pH = 7.4): 4.561299
• Log P: 4.582474
• Molar Refractivity: 98.5758 cm^3
• Polarizability: 38.591354 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -4.8
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 6