4-{[4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one

• ChemBase ID: 461952
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: N1(C(=O)CCOCC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CCOCCN1Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)11-3-1-10(2-4-11)9-17-6-8-19-7-5-12(17)18/h1-4H,5-9H2
• InChIKey: LJKLRPTUHSRJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• IUPAC Traditional name: 4-{[4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• Synonyms: 4-[4-(trifluoromethyl)benzyl]-1,4-oxazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9107516
• LogD (pH = 7.4): 1.9107517
• Log P: 1.9107517
• Molar Refractivity: 64.0294 cm^3
• Polarizability: 23.724293 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.69
• LOG S: -2.64
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3