2-(3-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 691881
• Molecular Formular: C18H20ClNO3
• Molecular Mass: 333.8093
• Monoisotopic Mass: 333.11317119
• SMILES: N1(CC(Oc2c(Cl)cccc2)C1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H20ClNO3/c19-17-6-1-2-7-18(17)23-16-12-20(13-16)11-14-4-3-5-15(10-14)22-9-8-21/h1-7,10,16,21H,8-9,11-13H2
• InChIKey: ZDPKKRMDFCRRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[3-(2-chlorophenoxy)-1-azetidinyl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6990077
• LogD (pH = 7.4): 3.1913702
• Log P: 3.2032058
• Molar Refractivity: 90.4144 cm^3
• Polarizability: 35.623383 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -2.84
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7