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

• ChemBase ID: 701545
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c(CN3CC(c4cnccc4)OCC3)cccc1non2
• Canonical SMILES: c1ccc(cn1)C1OCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H16N4O2/c1-3-13(16-14(5-1)18-22-19-16)10-20-7-8-21-15(11-20)12-4-2-6-17-9-12/h1-6,9,15H,7-8,10-11H2
• InChIKey: ZWIZGJQMLHLEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27397215
• LogD (pH = 7.4): 1.5114907
• Log P: 1.6127325
• Molar Refractivity: 81.8779 cm^3
• Polarizability: 32.354042 Å^3
• Polar Surface Area: 64.28 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: 1.15
• LOG S: -0.04
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3