1-(3-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 483816
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: N1(CC(Oc2c(Cl)cccc2)C1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: Clc1ccccc1OC1CN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H18ClNO2/c1-13(21)15-6-4-5-14(9-15)10-20-11-16(12-20)22-18-8-3-2-7-17(18)19/h2-9,16H,10-12H2,1H3
• InChIKey: VYAULYADLXQTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[3-(2-chlorophenoxy)-1-azetidinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060516
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4658887
• LogD (pH = 7.4): 3.606504
• Log P: 3.6086266
• Molar Refractivity: 88.0617 cm^3
• Polarizability: 34.375042 Å^3
• Polar Surface Area: 29.54 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: 3.1
• LOG S: -3.14
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5