5-[3-(1H-imidazol-1-yl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 703571
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1c(noc1CCCn1cncc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCn1cncc1
• InChI: InChI=1S/C12H16N4O2/c1(5-16-6-4-13-9-16)2-11-14-12(15-18-11)10-3-7-17-8-10/h4,6,9-10H,1-3,5,7-8H2
• InChIKey: QSMFOKYEEZTVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-1-yl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[3-(imidazol-1-yl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[3-(1H-imidazol-1-yl)propyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09207496
• LogD (pH = 7.4): 0.6665999
• Log P: 0.74269307
• Molar Refractivity: 66.5397 cm^3
• Polarizability: 24.530338 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.36
• LOG S: -2.01
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5