2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-chlorophenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 641660
• Molecular Formular: C18H16ClNO4
• Molecular Mass: 345.77694
• Monoisotopic Mass: 345.07678568
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16ClNO4/c19-14-3-1-2-4-15(14)24-13-9-20(10-13)18(21)8-12-5-6-16-17(7-12)23-11-22-16/h1-7,13H,8-11H2
• InChIKey: SMQVWEKMKKKWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-chlorophenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-chlorophenoxy)azetidin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-3-(2-chlorophenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0109735
• LogD (pH = 7.4): 3.0109735
• Log P: 3.0109735
• Molar Refractivity: 87.8063 cm^3
• Polarizability: 34.672855 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -4.39
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4