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

• ChemBase ID: 590454
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c1(c2n(Cc3nc(on3)CC)ccn2)oc2c(c1)cccc2
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C16H14N4O2/c1-2-15-18-14(19-22-15)10-20-8-7-17-16(20)13-9-11-5-3-4-6-12(11)21-13/h3-9H,2,10H2,1H3
• InChIKey: DJPYCWITQNDMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.052047
• LogD (pH = 7.4): 3.127661
• Log P: 3.12873
• Molar Refractivity: 91.5367 cm^3
• Polarizability: 31.863514 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.89
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4