3-{2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxalin-2-ol

• ChemBase ID: 426190
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(noc1CCc1nc2c(nc1O)cccc2)CN1CCOCC1
• Canonical SMILES: Oc1nc2ccccc2nc1CCc1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C17H19N5O3/c23-17-14(18-12-3-1-2-4-13(12)19-17)5-6-16-20-15(21-25-16)11-22-7-9-24-10-8-22/h1-4H,5-11H2,(H,19,23)
• InChIKey: PCGLSFNJZMCNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxalin-2-ol
• IUPAC Traditional name: 3-{2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxalin-2-ol
• Synonyms: 3-{2-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.098225
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9036915
• LogD (pH = 7.4): 1.9216636
• Log P: 1.9219062
• Molar Refractivity: 90.8286 cm^3
• Polarizability: 35.601547 Å^3
• Polar Surface Area: 97.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.57
• LOG S: -2.02
• Polar Surface Area: 97.4 Å^2
• Rotatable Bonds: 5