2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile

• ChemBase ID: 313991
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: N1(Cc2c(C#N)cccc2)CC(C1)Oc1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C17H16N2O/c18-10-14-6-4-5-7-15(14)11-19-12-17(13-19)20-16-8-2-1-3-9-16/h1-9,17H,11-13H2
• InChIKey: VENVLCYLJLQASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9401495
• LogD (pH = 7.4): 3.2959447
• Log P: 3.3030305
• Molar Refractivity: 78.5757 cm^3
• Polarizability: 30.612345 Å^3
• Polar Surface Area: 36.26 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: 2.54
• LOG S: -2.55
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4