N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 697091
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c2c([nH]c(=O)c1)cccc2)C
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O5S/c1-25(22,23)19-6-7-24-11(10-19)9-17-16(21)13-8-15(20)18-14-5-3-2-4-12(13)14/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,21)(H,18,20)
• InChIKey: JRYXBAXNWGHWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9131931
• LogD (pH = 7.4): -0.91319317
• Log P: -0.9131927
• Molar Refractivity: 92.6333 cm^3
• Polarizability: 35.624176 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.61
• Polar Surface Area: 108.57 Å^2
• Rotatable Bonds: 3