1-[3-(benzyloxy)azetidin-1-yl]-2-(2,4-dichlorophenoxy)ethan-1-one

• ChemBase ID: 582342
• Molecular Formular: C18H17Cl2NO3
• Molecular Mass: 366.23848
• Monoisotopic Mass: 365.05854877
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CC(C1)OCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C18H17Cl2NO3/c19-14-6-7-17(16(20)8-14)24-12-18(22)21-9-15(10-21)23-11-13-4-2-1-3-5-13/h1-8,15H,9-12H2
• InChIKey: BEJCFYGSOPNAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)azetidin-1-yl]-2-(2,4-dichlorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(benzyloxy)azetidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
• Synonyms: 3-(benzyloxy)-1-[(2,4-dichlorophenoxy)acetyl]azetidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.535465
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7077966
• LogD (pH = 7.4): 3.7077966
• Log P: 3.7077966
• Molar Refractivity: 93.1883 cm^3
• Polarizability: 36.605434 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -5.18
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6