1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylphenoxy)azetidine

• ChemBase ID: 664870
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H25NO3/c1-15-5-4-6-18(9-15)24-19-12-21(13-19)11-16-7-8-20(23-3)17(10-16)14-22-2/h4-10,19H,11-14H2,1-3H3
• InChIKey: DIIKWGYZUBZTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylphenoxy)azetidine
• IUPAC Traditional name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylphenoxy)azetidine
• Synonyms: 1-[4-methoxy-3-(methoxymethyl)benzyl]-3-(3-methylphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7228792
• LogD (pH = 7.4): 3.6365488
• Log P: 3.678461
• Molar Refractivity: 95.9256 cm^3
• Polarizability: 37.417213 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -3.33
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7