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

• ChemBase ID: 635025
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-3-15-11-14(12-17(22)21-15)18(23)19-9-4-10-20-26(24,25)16-7-5-13(2)6-8-16/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: CPAUDYCRUWCSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.292531
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.79804623
• LogD (pH = 7.4): 0.7975606
• Log P: 0.79805315
• Molar Refractivity: 102.1567 cm^3
• Polarizability: 38.863255 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.1
• LOG S: -2.89
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 7