3-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}quinoline

• ChemBase ID: 545546
• Molecular Formular: C17H13N3O
• Molecular Mass: 275.30462
• Monoisotopic Mass: 275.10586205
• SMILES: c1(n(Cc2cc3c(nc2)cccc3)ccn1)c1cocc1
• Canonical SMILES: c1occ(c1)c1nccn1Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H13N3O/c1-2-4-16-14(3-1)9-13(10-19-16)11-20-7-6-18-17(20)15-5-8-21-12-15/h1-10,12H,11H2
• InChIKey: PEEJHLOSDWLENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}quinoline
• IUPAC Traditional name: 3-{[2-(furan-3-yl)imidazol-1-yl]methyl}quinoline
• Synonyms: 3-{[2-(3-furyl)-1H-imidazol-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6765919
• LogD (pH = 7.4): 3.1153295
• Log P: 3.1255953
• Molar Refractivity: 90.0584 cm^3
• Polarizability: 32.294346 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.17
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3