N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 841096
• Molecular Formular: C15H15N3O4S
• Molecular Mass: 333.3623
• Monoisotopic Mass: 333.07832698
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C15H15N3O4S/c19-14(16-10-7-8-23(21,22)9-10)6-5-13-15(20)18-12-4-2-1-3-11(12)17-13/h1-4,7-8,10H,5-6,9H2,(H,16,19)(H,18,20)
• InChIKey: ZHRPNAYNQPNVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.037112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.059170604
• LogD (pH = 7.4): 0.059086386
• Log P: 0.059185326
• Molar Refractivity: 82.4096 cm^3
• Polarizability: 33.988586 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.09
• LOG S: -2.86
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 4