5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(1E)-pent-1-en-1-yl]pyridine

• ChemBase ID: 554222
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1c(onc1C)c1cnc(/C=C/CCC)cc1
• Canonical SMILES: CCC/C=C/c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C13H15N3O/c1-3-4-5-6-12-8-7-11(9-14-12)13-15-10(2)16-17-13/h5-9H,3-4H2,1-2H3/b6-5+
• InChIKey: GNFKLHUTMOXIRI-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(1E)-pent-1-en-1-yl]pyridine
• IUPAC Traditional name: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(1E)-pent-1-en-1-yl]pyridine
• Synonyms: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(1E)-pent-1-en-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4411883
• LogD (pH = 7.4): 3.444013
• Log P: 3.4440491
• Molar Refractivity: 78.3579 cm^3
• Polarizability: 25.62482 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.5
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4