4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 720668
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c12c(CN3CC(N4CCOCC4)C3)cccc1non2
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C14H18N4O2/c1-2-11(14-13(3-1)15-20-16-14)8-17-9-12(10-17)18-4-6-19-7-5-18/h1-3,12H,4-10H2
• InChIKey: GAHSOPIGFJRKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-[(3-morpholin-4-ylazetidin-1-yl)methyl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.97694784
• LogD (pH = 7.4): 0.6334682
• Log P: 0.95305145
• Molar Refractivity: 75.4723 cm^3
• Polarizability: 29.986876 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.33
• LOG S: 0.09
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 3