N,2,2-trimethyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 694564
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1=CC(=O)CC(O1)(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-19(2)10-15(22)9-16(24-19)18(23)21(3)11-14-12-25-17(20-14)13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: FNAJZJCOLJDBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2-trimethyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N,6,6-trimethyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5H-pyran-2-carboxamide
• Synonyms: N,2,2-trimethyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.384151
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6481838
• LogD (pH = 7.4): 2.6482906
• Log P: 2.6482918
• Molar Refractivity: 108.09 cm^3
• Polarizability: 37.799767 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.87
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4