3-(2-chlorophenoxy)-1-[4-(difluoromethoxy)benzoyl]azetidine

• ChemBase ID: 570033
• Molecular Formular: C17H14ClF2NO3
• Molecular Mass: 353.7477664
• Monoisotopic Mass: 353.06302743
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1Cl)F
• InChI: InChI=1S/C17H14ClF2NO3/c18-14-3-1-2-4-15(14)23-13-9-21(10-13)16(22)11-5-7-12(8-6-11)24-17(19)20/h1-8,13,17H,9-10H2
• InChIKey: MPNGSPBKNLQOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxy)-1-[4-(difluoromethoxy)benzoyl]azetidine
• IUPAC Traditional name: 3-(2-chlorophenoxy)-1-[4-(difluoromethoxy)benzoyl]azetidine
• Synonyms: 3-(2-chlorophenoxy)-1-[4-(difluoromethoxy)benzoyl]azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1766615
• LogD (pH = 7.4): 4.1766615
• Log P: 4.1766615
• Molar Refractivity: 84.4601 cm^3
• Polarizability: 32.201023 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.32
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5