1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 458123
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCCS(=O)(=O)CC(C)C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1CC(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)11-24(22,23)9-8-18-17(21)14-10-16(20)19(3)15-7-5-4-6-13(14)15/h4-7,12,14H,8-11H2,1-3H3,(H,18,21)
• InChIKey: LDMQSOPSEZYQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09634781
• LogD (pH = 7.4): 0.0963478
• Log P: 0.09634781
• Molar Refractivity: 91.9892 cm^3
• Polarizability: 36.46663 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6