2-(2,3-difluorophenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase ID: 512614
• Molecular Formular: C14H17F2NO3
• Molecular Mass: 285.2864864
• Monoisotopic Mass: 285.11764985
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C14H17F2NO3/c15-12-3-1-2-11(14(12)16)6-13(19)17-4-5-20-9-10(7-17)8-18/h1-3,10,18H,4-9H2
• InChIKey: LBRWAFVWFDMHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-difluorophenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• Synonyms: {4-[(2,3-difluorophenyl)acetyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6819908
• LogD (pH = 7.4): 0.68199086
• Log P: 0.68199086
• Molar Refractivity: 69.3382 cm^3
• Polarizability: 26.33367 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.63
• LOG S: -1.82
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3