2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide

• ChemBase ID: 817485
• Molecular Formular: C13H15FN2O4
• Molecular Mass: 282.2676032
• Monoisotopic Mass: 282.10158519
• SMILES: c1(C(=O)NCC2OCC(=O)N(C2)C)c(cc(cc1)O)F
• Canonical SMILES: Oc1ccc(c(c1)F)C(=O)NCC1OCC(=O)N(C1)C
• InChI: InChI=1S/C13H15FN2O4/c1-16-6-9(20-7-12(16)18)5-15-13(19)10-3-2-8(17)4-11(10)14/h2-4,9,17H,5-7H2,1H3,(H,15,19)
• InChIKey: NCGQRJWZKCXXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• Synonyms: 2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6800504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15648146
• LogD (pH = 7.4): -0.3352588
• Log P: -0.15364176
• Molar Refractivity: 68.6753 cm^3
• Polarizability: 25.83408 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -1.77
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3