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

• ChemBase ID: 554943
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: S(=O)(=O)(Nc1cc2c(C(c3c(nccc3)OC)CC(=O)N2)cc1)C
• Canonical SMILES: COc1ncccc1C1CC(=O)Nc2c1ccc(c2)NS(=O)(=O)C
• InChI: InChI=1S/C16H17N3O4S/c1-23-16-12(4-3-7-17-16)13-9-15(20)18-14-8-10(5-6-11(13)14)19-24(2,21)22/h3-8,13,19H,9H2,1-2H3,(H,18,20)
• InChIKey: BMKQGVNBSWUNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.23

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.466955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5289156
• LogD (pH = 7.4): 0.5264033
• Log P: 0.5296949
• Molar Refractivity: 90.1325 cm^3
• Polarizability: 34.73149 Å^3
• Polar Surface Area: 97.39 Å^2