4-{1-[2-(furan-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 468358
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: c1(c2n(ccn2)CCc2occc2)c2c(non2)ccc1
• Canonical SMILES: c1coc(c1)CCn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C15H12N4O2/c1-4-12(14-13(5-1)17-21-18-14)15-16-7-9-19(15)8-6-11-3-2-10-20-11/h1-5,7,9-10H,6,8H2
• InChIKey: PGPHHVGBMHFGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(furan-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{1-[2-(furan-2-yl)ethyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[2-(2-furyl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9155486
• LogD (pH = 7.4): 2.2891567
• Log P: 2.2979243
• Molar Refractivity: 86.9568 cm^3
• Polarizability: 30.0442 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: 2.33
• LOG S: -3.23
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4