3-(3-hydroxyquinoxalin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase ID: 497200
• Molecular Formular: C20H18N6O3
• Molecular Mass: 390.39532
• Monoisotopic Mass: 390.14403847
• SMILES: c1(nc(on1)CCNC(=O)CCc1nc2c(nc1O)cccc2)c1ncccc1
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H18N6O3/c27-17(9-8-16-20(28)24-14-6-2-1-5-13(14)23-16)22-12-10-18-25-19(26-29-18)15-7-3-4-11-21-15/h1-7,11H,8-10,12H2,(H,22,27)(H,24,28)
• InChIKey: KNODBVUANYQKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.479439
• LogD (pH = 7.4): 2.4793565
• Log P: 2.4794538
• Molar Refractivity: 114.0858 cm^3
• Polarizability: 41.176834 Å^3
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.039223
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.63
• LOG S: -3.44
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8