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

• ChemBase ID: 731490
• Molecular Formular: C15H15FN4O
• Molecular Mass: 286.3042032
• Monoisotopic Mass: 286.12298934
• SMILES: n1c(noc1CCc1nc2c([nH]1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCc1onc(n1)C1CCC1
• InChI: InChI=1S/C15H15FN4O/c16-10-4-5-11-12(8-10)18-13(17-11)6-7-14-19-15(20-21-14)9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,17,18)
• InChIKey: OIFUTIYVCNRNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.539831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6401691
• LogD (pH = 7.4): 3.2651057
• Log P: 3.2858145
• Molar Refractivity: 75.6146 cm^3
• Polarizability: 29.104515 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.33
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4