N-benzyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 493011
• Molecular Formular: C17H15N3O2S
• Molecular Mass: 325.3849
• Monoisotopic Mass: 325.08849774
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H15N3O2S/c21-15-8-4-7-14(19-15)17(22)20(12-16-18-9-10-23-16)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,19,21)
• InChIKey: SDPHKGWOONDLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-1H-pyridine-2-carboxamide
• Synonyms: N-benzyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.565897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4655766
• LogD (pH = 7.4): 1.4631847
• Log P: 1.4658034
• Molar Refractivity: 90.7268 cm^3
• Polarizability: 33.646038 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.16
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5