3-(3,4-difluorophenyl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one

• ChemBase ID: 828641
• Molecular Formular: C19H19F2NO3
• Molecular Mass: 347.3558664
• Monoisotopic Mass: 347.13329991
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H19F2NO3/c1-24-14-3-2-4-15(10-14)25-16-11-22(12-16)19(23)8-6-13-5-7-17(20)18(21)9-13/h2-5,7,9-10,16H,6,8,11-12H2,1H3
• InChIKey: VGLMIMHVHXPULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one
• Synonyms: 1-[3-(3,4-difluorophenyl)propanoyl]-3-(3-methoxyphenoxy)azetidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.34
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.05

JChem

• Molar Refractivity: 88.7316 cm^3
• Polarizability: 34.028976 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3559966
• LogD (pH = 7.4): 3.3559966
• Log P: 3.3559966