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

• ChemBase ID: 776562
• Molecular Formular: C15H15FN4O3
• Molecular Mass: 318.3030032
• Monoisotopic Mass: 318.11281858
• SMILES: n1c(noc1COCc1nc2c([nH]1)ccc(c2)F)C1COCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C15H15FN4O3/c16-10-1-2-11-12(5-10)18-13(17-11)7-22-8-14-19-15(20-23-14)9-3-4-21-6-9/h1-2,5,9H,3-4,6-8H2,(H,17,18)
• InChIKey: XBVVRXYMDGZFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.26272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6063285
• LogD (pH = 7.4): 1.6786412
• Log P: 1.679704
• Molar Refractivity: 79.2548 cm^3
• Polarizability: 30.712322 Å^3
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -2.76
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 5