N-[2-oxo-4-(quinoxalin-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

• ChemBase ID: 396633
• Molecular Formular: C18H16N4O3S
• Molecular Mass: 368.40964
• Monoisotopic Mass: 368.09431139
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c2cc1)c1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cnc2c(n1)cccc2)NS(=O)(=O)C
• InChI: InChI=1S/C18H16N4O3S/c1-26(24,25)22-11-6-7-12-13(9-18(23)21-16(12)8-11)17-10-19-14-4-2-3-5-15(14)20-17/h2-8,10,13,22H,9H2,1H3,(H,21,23)
• InChIKey: BPHDCFFQOUZXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-oxo-4-(quinoxalin-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide
• IUPAC Traditional name: N-[2-oxo-4-(quinoxalin-2-yl)-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• Synonyms: N-(2-oxo-4-quinoxalin-2-yl-1,2,3,4-tetrahydroquinolin-7-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7662237
• LogD (pH = 7.4): 0.7630051
• Log P: 0.7662968
• Molar Refractivity: 96.5072 cm^3
• Polarizability: 38.782387 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.57
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 2