1-(1-benzofuran-5-carbonyl)-3-(2-ethylphenoxy)azetidine

• ChemBase ID: 603476
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C20H19NO3/c1-2-14-5-3-4-6-19(14)24-17-12-21(13-17)20(22)16-7-8-18-15(11-16)9-10-23-18/h3-11,17H,2,12-13H2,1H3
• InChIKey: ZZSFFPPNOWMYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-5-carbonyl)-3-(2-ethylphenoxy)azetidine
• IUPAC Traditional name: 1-(1-benzofuran-5-carbonyl)-3-(2-ethylphenoxy)azetidine
• Synonyms: 1-(1-benzofuran-5-ylcarbonyl)-3-(2-ethylphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9206433
• LogD (pH = 7.4): 3.9206433
• Log P: 3.9206433
• Molar Refractivity: 91.6665 cm^3
• Polarizability: 36.21652 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -4.24
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4