1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyphenoxy)azetidine

• ChemBase ID: 710882
• Molecular Formular: C18H19F2NO3
• Molecular Mass: 335.3451664
• Monoisotopic Mass: 335.13329991
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H19F2NO3/c1-22-16-8-4-5-9-17(16)23-14-11-21(12-14)10-13-6-2-3-7-15(13)24-18(19)20/h2-9,14,18H,10-12H2,1H3
• InChIKey: GPHKHLCAIKJGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyphenoxy)azetidine
• Synonyms: 1-[2-(difluoromethoxy)benzyl]-3-(2-methoxyphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7072997
• LogD (pH = 7.4): 4.051598
• Log P: 4.05835
• Molar Refractivity: 85.7894 cm^3
• Polarizability: 33.232613 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.22
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7