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

• ChemBase ID: 510719
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: n1c(noc1Cn1c(ncc1)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nccn1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N4O3/c1-2-13-16-5-6-19(13)8-14-17-15(18-22-14)10-3-4-11-12(7-10)21-9-20-11/h3-7H,2,8-9H2,1H3
• InChIKey: IJQFKOXDTCAKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5996989
• LogD (pH = 7.4): 2.483833
• Log P: 2.664935
• Molar Refractivity: 88.7108 cm^3
• Polarizability: 29.989107 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.02
• LOG S: -3.1
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 4