2-[1-(furan-3-ylmethyl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 640479
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1(n(Cc2cocc2)ccn1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nccn1Cc1ccoc1
• InChI: InChI=1S/C15H11N3O/c16-9-13-3-1-2-4-14(13)15-17-6-7-18(15)10-12-5-8-19-11-12/h1-8,11H,10H2
• InChIKey: RVAGPCZPOMURCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)imidazol-2-yl]benzonitrile
• Synonyms: 2-[1-(3-furylmethyl)-1H-imidazol-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3790472
• LogD (pH = 7.4): 2.8125327
• Log P: 2.8240368
• Molar Refractivity: 81.8587 cm^3
• Polarizability: 27.46137 Å^3
• Polar Surface Area: 54.75 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: 1.64
• LOG S: -2.68
• Polar Surface Area: 54.75 Å^2
• Rotatable Bonds: 3