4,6-dimethyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 622948
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-10-9-11(2)19-16(21)14(10)15(20)18-8-7-12-3-5-13(6-4-12)24(17,22)23/h3-6,9H,7-8H2,1-2H3,(H,18,20)(H,19,21)(H2,17,22,23)
• InChIKey: NYZWUCMFJWRDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyridine-3-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.161413
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08542899
• LogD (pH = 7.4): 0.08477153
• Log P: 0.085437514
• Molar Refractivity: 92.4651 cm^3
• Polarizability: 35.268158 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.71
• Polar Surface Area: 122.12 Å^2
• Rotatable Bonds: 5