N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 437116
• Molecular Formular: C13H17FN2O4
• Molecular Mass: 284.2834832
• Monoisotopic Mass: 284.11723525
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(ccc1OC)F
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCOCC(C1)O)F
• InChI: InChI=1S/C13H17FN2O4/c1-19-12-3-2-9(14)6-11(12)15-13(18)16-4-5-20-8-10(17)7-16/h2-3,6,10,17H,4-5,7-8H2,1H3,(H,15,18)
• InChIKey: XWWDOZVQUHICLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5660305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4609577
• LogD (pH = 7.4): 0.4609299
• Log P: 0.46095806
• Molar Refractivity: 71.1077 cm^3
• Polarizability: 26.624716 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -2.65
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2