5-benzyl-3-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 700792
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(c2n(ccn2)CC)n(Cc2nc(on2)Cc2ccccc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1Cc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-2-23-10-8-19-17(23)18-20-9-11-24(18)13-15-21-16(25-22-15)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
• InChIKey: SZIQCJOZTARCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-3-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-benzyl-3-{[2-(1-ethylimidazol-2-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 1-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1'-ethyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.841153
• LogD (pH = 7.4): 2.9570901
• Log P: 2.958817
• Molar Refractivity: 115.4786 cm^3
• Polarizability: 34.981255 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -3.94
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 6