3-(oxolan-3-yl)-5-{2-[5-(thiophen-2-yl)furan-2-yl]ethyl}-1,2,4-oxadiazole

• ChemBase ID: 395088
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: n1c(noc1CCc1oc(c2sccc2)cc1)C1COCC1
• Canonical SMILES: O1CCC(C1)c1noc(n1)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C16H16N2O3S/c1-2-14(22-9-1)13-5-3-12(20-13)4-6-15-17-16(18-21-15)11-7-8-19-10-11/h1-3,5,9,11H,4,6-8,10H2
• InChIKey: GDDVJOGBKLKWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-5-{2-[5-(thiophen-2-yl)furan-2-yl]ethyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(oxolan-3-yl)-5-{2-[5-(thiophen-2-yl)furan-2-yl]ethyl}-1,2,4-oxadiazole
• Synonyms: 3-(tetrahydrofuran-3-yl)-5-{2-[5-(2-thienyl)-2-furyl]ethyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8518176
• LogD (pH = 7.4): 2.8518176
• Log P: 2.8518176
• Molar Refractivity: 83.5063 cm^3
• Polarizability: 32.315 Å^3
• Polar Surface Area: 61.29 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: 2.63
• LOG S: -3.75
• Polar Surface Area: 61.29 Å^2
• Rotatable Bonds: 5