4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one

• ChemBase ID: 553492
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: N1(C(=O)CCOCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCOCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)11-4-2-1-3-10(11)9-17-6-8-19-7-5-12(17)18/h1-4H,5-9H2
• InChIKey: WDOVQOHHTJGHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• IUPAC Traditional name: 4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
• Synonyms: 4-[2-(trifluoromethyl)benzyl]-1,4-oxazepan-5-one

CALCULATED PROPERTIES

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

JChem

• 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: 23.7243 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2