5-fluoro-2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 362271
• Molecular Formular: C15H15FN4O2
• Molecular Mass: 302.3036032
• Monoisotopic Mass: 302.11790396
• SMILES: n1c(noc1CCc1nc2c([nH]1)ccc(c2)F)C1COCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C15H15FN4O2/c16-10-1-2-11-12(7-10)18-13(17-11)3-4-14-19-15(20-22-14)9-5-6-21-8-9/h1-2,7,9H,3-6,8H2,(H,17,18)
• InChIKey: ZJEKKBBVVALOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.539829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5346861
• LogD (pH = 7.4): 2.159622
• Log P: 2.1803305
• Molar Refractivity: 77.6101 cm^3
• Polarizability: 29.830523 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.53
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4