6-methoxy-N-[2-(methylsulfamoyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 704624
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: S(=O)(=O)(CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)NC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C14H19N3O5S/c1-15-23(20,21)6-5-16-14(19)11-8-13(18)17-12-4-3-9(22-2)7-10(11)12/h3-4,7,11,15H,5-6,8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: WYXHLRNVRKQYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[2-(methylsulfamoyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-N-[2-(methylsulfamoyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-N-{2-[(methylamino)sulfonyl]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.691563
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3324839
• LogD (pH = 7.4): -1.3325033
• Log P: -1.3324836
• Molar Refractivity: 84.7263 cm^3
• Polarizability: 32.85085 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.19
• LOG S: -1.98
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5