3-(3-hydroxyquinoxalin-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase ID: 442021
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(N(CCNC(=O)CCc1nc2c(nc1O)cccc2)C)C
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O4S/c1-19(24(2,22)23)10-9-16-14(20)8-7-13-15(21)18-12-6-4-3-5-11(12)17-13/h3-6H,7-10H2,1-2H3,(H,16,20)(H,18,21)
• InChIKey: AZSBDDPNMFOJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2965001
• LogD (pH = 7.4): -0.2965839
• Log P: -0.2964854
• Molar Refractivity: 87.8398 cm^3
• Polarizability: 36.103493 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -2.34
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6