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

• ChemBase ID: 740744
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: N1(CC(Oc2c(CC)cccc2)C1)Cc1occc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1ccco1
• InChI: InChI=1S/C16H19NO2/c1-2-13-6-3-4-8-16(13)19-15-11-17(12-15)10-14-7-5-9-18-14/h3-9,15H,2,10-12H2,1H3
• InChIKey: LSIHZEGCZIQQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylphenoxy)-1-(furan-2-ylmethyl)azetidine
• IUPAC Traditional name: 3-(2-ethylphenoxy)-1-(furan-2-ylmethyl)azetidine
• Synonyms: 3-(2-ethylphenoxy)-1-(2-furylmethyl)azetidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.4327147
• Log P: 3.465171
• Molar Refractivity: 74.8872 cm^3
• Polarizability: 29.233097 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6107488

供应商提供(Chembridge)

• Log P: 3.26
• LOG S: -2.85
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0