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

• ChemBase ID: 860852
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1c(noc1CCn1cnc2c1cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C15H16N4O2/c1-2-4-13-12(3-1)16-10-19(13)7-5-14-17-15(18-21-14)11-6-8-20-9-11/h1-4,10-11H,5-9H2
• InChIKey: ZBDHFLBEQDTHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6368392
• LogD (pH = 7.4): 1.9443511
• Log P: 1.950804
• Molar Refractivity: 77.7404 cm^3
• Polarizability: 30.122255 Å^3
• Polar Surface Area: 65.97 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: 1.08
• LOG S: -2.2
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4