N-[4-fluoro-3-(2-methylpropanamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 375646
• Molecular Formular: C16H22FN3O4
• Molecular Mass: 339.3619832
• Monoisotopic Mass: 339.15943442
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C16H22FN3O4/c1-10(2)15(22)19-14-7-11(3-4-13(14)17)18-16(23)20-5-6-24-9-12(21)8-20/h3-4,7,10,12,21H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: YOMVWGFTYOETKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-[4-fluoro-3-(isobutyrylamino)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74258
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0998616
• LogD (pH = 7.4): 1.099843
• Log P: 1.0998619
• Molar Refractivity: 88.7089 cm^3
• Polarizability: 32.650593 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.07
• LOG S: -2.92
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3