N-[2-(N-methylmethanesulfonamido)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 560735
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: S(=O)(=O)(N(CCNC(=O)c1c2c([nH]c(=O)c1)cccc2)C)C
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H17N3O4S/c1-17(22(2,20)21)8-7-15-14(19)11-9-13(18)16-12-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: JCOKREHBDXKVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.363164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7544596
• LogD (pH = 7.4): -0.7544598
• Log P: -0.7544593
• Molar Refractivity: 83.8886 cm^3
• Polarizability: 31.943607 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -2.87
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 4