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

• ChemBase ID: 343948
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: c1(n(Cc2nc(on2)c2ccccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N4OS/c1-12-7-10-23-15(12)16-18-8-9-21(16)11-14-19-17(22-20-14)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: MGDQPCNXEJJICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-5-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}-5-phenyl-1,2,4-oxadiazole
• Synonyms: 3-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}-5-phenyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.055153
• LogD (pH = 7.4): 4.307005
• Log P: 4.311644
• Molar Refractivity: 110.7832 cm^3
• Polarizability: 34.570236 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -4.5
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4