3-(2-ethylphenoxy)-1-(oxolan-3-ylmethyl)azetidine

• ChemBase ID: 730298
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CC(Oc2c(CC)cccc2)C1)CC1COCC1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)CC1COCC1
• InChI: InChI=1S/C16H23NO2/c1-2-14-5-3-4-6-16(14)19-15-10-17(11-15)9-13-7-8-18-12-13/h3-6,13,15H,2,7-12H2,1H3
• InChIKey: YTJBNBBSWBXBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylphenoxy)-1-(oxolan-3-ylmethyl)azetidine
• IUPAC Traditional name: 3-(2-ethylphenoxy)-1-(oxolan-3-ylmethyl)azetidine
• Synonyms: 3-(2-ethylphenoxy)-1-(tetrahydrofuran-3-ylmethyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7452453
• LogD (pH = 7.4): 2.3664536
• Log P: 2.6992261
• Molar Refractivity: 76.4774 cm^3
• Polarizability: 30.107838 Å^3
• Polar Surface Area: 21.7 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: 3.05
• LOG S: -2.71
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5