3-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-2-carbonitrile

• ChemBase ID: 708188
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: n1c(onc1CCC)COc1c(C#N)nccc1
• Canonical SMILES: CCCc1noc(n1)COc1cccnc1C#N
• InChI: InChI=1S/C12H12N4O2/c1-2-4-11-15-12(18-16-11)8-17-10-5-3-6-14-9(10)7-13/h3,5-6H,2,4,8H2,1H3
• InChIKey: GVRXETVBBMLDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-2-carbonitrile
• IUPAC Traditional name: 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-2-carbonitrile
• Synonyms: 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0779338
• LogD (pH = 7.4): 2.0779471
• Log P: 2.0779474
• Molar Refractivity: 64.1219 cm^3
• Polarizability: 23.990637 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -2.5
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5