1-ethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 657368
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H21N3O4S/c1-2-16-9-5-12(11-13(16)18)14(19)15-6-10-22(20,21)17-7-3-4-8-17/h5,9,11H,2-4,6-8,10H2,1H3,(H,15,19)
• InChIKey: FEDVZJLFGKKFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2523029
• LogD (pH = 7.4): -1.2523024
• Log P: -1.2523024
• Molar Refractivity: 83.9648 cm^3
• Polarizability: 32.393135 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -2.45
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 5