5-(adamantan-1-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 438639
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: n1c(C23CC4CC(C2)CC(C3)C4)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H22N2O2/c1-2-19-9-13(1)14-17-15(20-18-14)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2
• InChIKey: RIFJSZMVXQLABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(adamantan-1-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(1-adamantyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0923448
• LogD (pH = 7.4): 3.0923448
• Log P: 3.0923448
• Molar Refractivity: 75.4795 cm^3
• Polarizability: 28.858547 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.28
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2