2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-oxazinane

• ChemBase ID: 314483
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(onc1CC(C)C)c1cnc(N2OCCCC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCCCO1)C
• InChI: InChI=1S/C15H20N4O2/c1-11(2)9-13-17-15(21-18-13)12-5-6-14(16-10-12)19-7-3-4-8-20-19/h5-6,10-11H,3-4,7-9H2,1-2H3
• InChIKey: IPAXQDHUVJLFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-oxazinane
• IUPAC Traditional name: 2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-oxazinane
• Synonyms: 2-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.590467
• LogD (pH = 7.4): 3.5915742
• Log P: 3.5915883
• Molar Refractivity: 101.149 cm^3
• Polarizability: 30.578974 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -3.44
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3