N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 474881
• Molecular Formular: C17H14ClN3O2S
• Molecular Mass: 359.82996
• Monoisotopic Mass: 359.04952538
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H14ClN3O2S/c18-14-7-12(8-19-17(14)23)16(22)20-9-13-10-24-15(21-13)6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,19,23)(H,20,22)
• InChIKey: PJTNKOLDLMNUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-chloro-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.951106
• LogD (pH = 7.4): 1.946099
• Log P: 1.9515772
• Molar Refractivity: 94.0161 cm^3
• Polarizability: 35.44426 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.62
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5