N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase ID: 862392
• Molecular Formular: C17H18FNO4
• Molecular Mass: 319.3275232
• Monoisotopic Mass: 319.12198628
• SMILES: c1(C(=O)NC(c2cc(c(cc2)OC)F)C)c(oc(=O)cc1C)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1c(C)cc(=O)oc1C)C
• InChI: InChI=1S/C17H18FNO4/c1-9-7-15(20)23-11(3)16(9)17(21)19-10(2)12-5-6-14(22-4)13(18)8-12/h5-8,10H,1-4H3,(H,19,21)
• InChIKey: NDUBATIWHDDZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC Traditional name: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
• Synonyms: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.169322
• LogD (pH = 7.4): 2.1693225
• Log P: 2.1693227
• Molar Refractivity: 84.6257 cm^3
• Polarizability: 31.734354 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.21
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4