3-(1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)benzonitrile

• ChemBase ID: 564823
• Molecular Formular: C21H17N5O
• Molecular Mass: 355.39258
• Monoisotopic Mass: 355.14331019
• SMILES: n1c(noc1CCn1c(ncc1)c1cc(C#N)ccc1)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C21H17N5O/c1-15-5-7-17(8-6-15)20-24-19(27-25-20)9-11-26-12-10-23-21(26)18-4-2-3-16(13-18)14-22/h2-8,10,12-13H,9,11H2,1H3
• InChIKey: DHFRXAWTOQXLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)benzonitrile
• IUPAC Traditional name: 3-(1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazol-2-yl)benzonitrile
• Synonyms: 3-(1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.115181
• LogD (pH = 7.4): 4.6962028
• Log P: 4.716407
• Molar Refractivity: 124.4401 cm^3
• Polarizability: 39.509632 Å^3
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.95
• LOG S: -5.43
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 5