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

• ChemBase ID: 650394
• Molecular Formular: C13H15F2NO3
• Molecular Mass: 271.2599064
• Monoisotopic Mass: 271.10199979
• SMILES: N1(C(=O)CCOCC1)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCOCCC1=O)F
• InChI: InChI=1S/C13H15F2NO3/c14-13(15)19-11-4-2-1-3-10(11)9-16-6-8-18-7-5-12(16)17/h1-4,13H,5-9H2
• InChIKey: BGEHSBAYNSWUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8019902
• LogD (pH = 7.4): 1.8019902
• Log P: 1.8019902
• Molar Refractivity: 64.5278 cm^3
• Polarizability: 24.63402 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -2.21
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4