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

• ChemBase ID: 731635
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c1(n(cnc1c1ccccc1)Cc1cnccc1)c1oc(c(c1)C)C
• Canonical SMILES: Cc1oc(cc1C)c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H19N3O/c1-15-11-19(25-16(15)2)21-20(18-8-4-3-5-9-18)23-14-24(21)13-17-7-6-10-22-12-17/h3-12,14H,13H2,1-2H3
• InChIKey: NPBVGQCLKLBISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[5-(4,5-dimethylfuran-2-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• Synonyms: 3-{[5-(4,5-dimethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7430067
• LogD (pH = 7.4): 3.9554138
• Log P: 3.958784
• Molar Refractivity: 98.7249 cm^3
• Polarizability: 39.995827 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -3.88
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4