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

• ChemBase ID: 691357
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(C(=O)N(Cc2nc(cs2)C)C)cc(=O)cc(o1)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1oc(C)cc(=O)c1)C
• InChI: InChI=1S/C13H14N2O3S/c1-8-7-19-12(14-8)6-15(3)13(17)11-5-10(16)4-9(2)18-11/h4-5,7H,6H2,1-3H3
• InChIKey: CBPFDHPUEXIJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6489444
• LogD (pH = 7.4): 0.649089
• Log P: 0.6490908
• Molar Refractivity: 74.415 cm^3
• Polarizability: 27.26642 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.81
• LOG S: -1.92
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3