4-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide

• ChemBase ID: 560167
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(N1CCN(Cc2c(=O)[nH]c3c(c2)cc(cc3)OCC)CC1)N
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O4S/c1-2-24-14-3-4-15-12(10-14)9-13(16(21)18-15)11-19-5-7-20(8-6-19)25(17,22)23/h3-4,9-10H,2,5-8,11H2,1H3,(H,18,21)(H2,17,22,23)
• InChIKey: TZNONFBVYWWNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-sulfonamide
• Synonyms: 4-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.417299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8739102
• LogD (pH = 7.4): -0.28357714
• Log P: -0.26719677
• Molar Refractivity: 97.0466 cm^3
• Polarizability: 37.39634 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.33
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 4