2-[5-(4-phenyl-1H-imidazol-5-yl)furan-2-yl]benzonitrile

• ChemBase ID: 387737
• Molecular Formular: C20H13N3O
• Molecular Mass: 311.33672
• Monoisotopic Mass: 311.10586205
• SMILES: c1(c2oc(cc2)c2c(C#N)cccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C20H13N3O/c21-12-15-8-4-5-9-16(15)17-10-11-18(24-17)20-19(22-13-23-20)14-6-2-1-3-7-14/h1-11,13H,(H,22,23)
• InChIKey: FQSNLVJDOXAWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-phenyl-1H-imidazol-5-yl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-(5-phenyl-3H-imidazol-4-yl)furan-2-yl]benzonitrile
• Synonyms: 2-[5-(4-phenyl-1H-imidazol-5-yl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8670328
• LogD (pH = 7.4): 3.9376116
• Log P: 3.9386473
• Molar Refractivity: 91.9169 cm^3
• Polarizability: 38.89397 Å^3
• Polar Surface Area: 65.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.54
• LOG S: -6.47
• Polar Surface Area: 65.61 Å^2
• Rotatable Bonds: 3