(1-{[2-(difluoromethoxy)phenyl]methyl}azepan-2-yl)methanol

• ChemBase ID: 430802
• Molecular Formular: C15H21F2NO2
• Molecular Mass: 285.3295464
• Monoisotopic Mass: 285.15403536
• SMILES: N1(Cc2c(OC(F)F)cccc2)C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C15H21F2NO2/c16-15(17)20-14-8-4-3-6-12(14)10-18-9-5-1-2-7-13(18)11-19/h3-4,6,8,13,15,19H,1-2,5,7,9-11H2
• InChIKey: VTMSDEMRWZBRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(difluoromethoxy)phenyl]methyl}azepan-2-yl)methanol
• IUPAC Traditional name: (1-{[2-(difluoromethoxy)phenyl]methyl}azepan-2-yl)methanol
• Synonyms: {1-[2-(difluoromethoxy)benzyl]azepan-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73177683
• LogD (pH = 7.4): 2.505751
• Log P: 3.3483293
• Molar Refractivity: 73.7783 cm^3
• Polarizability: 28.431013 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -3.02
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5