3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 634442
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c1(c2nc(no2)C2COCC2)nc2c([nH]c1=O)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2nc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H12N4O3/c19-13-11(15-9-3-1-2-4-10(9)16-13)14-17-12(18-21-14)8-5-6-20-7-8/h1-4,8H,5-7H2,(H,16,19)
• InChIKey: FAWYTMYHZMMFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-quinoxalin-2-one
• Synonyms: 3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.75
• LOG S: -1.91
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 77.934 cm^3
• Polarizability: 27.22808 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.038586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4239236
• LogD (pH = 7.4): 1.4238285
• Log P: 1.4239248