N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 372328
• Molecular Formular: C17H19ClN2O2S
• Molecular Mass: 350.86296
• Monoisotopic Mass: 350.08557654
• SMILES: c1(=O)cc(C(=O)NCCCSc2ccc(Cl)cc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2S/c1-2-20-10-8-13(12-16(20)21)17(22)19-9-3-11-23-15-6-4-14(18)5-7-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22)
• InChIKey: QKORUOXBYUWGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: N-{3-[(4-chlorophenyl)thio]propyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4392972
• LogD (pH = 7.4): 2.4392977
• Log P: 2.4392977
• Molar Refractivity: 96.976 cm^3
• Polarizability: 36.705326 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.29
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 7