4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-oxazepan-5-one

• ChemBase ID: 517217
• Molecular Formular: C13H15F2NO2
• Molecular Mass: 255.2605064
• Monoisotopic Mass: 255.10708517
• SMILES: c1(CN2C(=O)CCOCC2)c(c(ccc1F)C)F
• Canonical SMILES: O=C1CCOCCN1Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C13H15F2NO2/c1-9-2-3-11(14)10(13(9)15)8-16-5-7-18-6-4-12(16)17/h2-3H,4-8H2,1H3
• InChIKey: JCMFMFAXPAMPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-oxazepan-5-one
• IUPAC Traditional name: 4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-oxazepan-5-one
• Synonyms: 4-(2,6-difluoro-3-methylbenzyl)-1,4-oxazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8317285
• LogD (pH = 7.4): 1.8317285
• Log P: 1.8317285
• Molar Refractivity: 63.5297 cm^3
• Polarizability: 23.758127 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.72
• LOG S: -2.53
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2