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

• ChemBase ID: 492111
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12c(CN3C(c4ncccc4)CCC3)cccc1non2
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C16H16N4O/c1-2-9-17-13(6-1)15-8-4-10-20(15)11-12-5-3-7-14-16(12)19-21-18-14/h1-3,5-7,9,15H,4,8,10-11H2
• InChIKey: FLKCLJOKBYWQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27857995
• LogD (pH = 7.4): 1.9867743
• Log P: 2.4706917
• Molar Refractivity: 79.8973 cm^3
• Polarizability: 31.673744 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -0.3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3