N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 515310
• Molecular Formular: C18H16FN3O2S
• Molecular Mass: 357.4019432
• Monoisotopic Mass: 357.09472599
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H16FN3O2S/c1-10-7-14(18(24)21-11(10)2)17(23)20-8-16-22-15(9-25-16)12-3-5-13(19)6-4-12/h3-7,9H,8H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: GQJICXXMUJXTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.985742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0984626
• LogD (pH = 7.4): 2.0983822
• Log P: 2.0984824
• Molar Refractivity: 95.0682 cm^3
• Polarizability: 36.499863 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4