2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,2-oxazinane

• ChemBase ID: 710874
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1c(onc1C)c1cnc(N2OCCCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCCO1
• InChI: InChI=1S/C12H14N4O2/c1-9-14-12(18-15-9)10-4-5-11(13-8-10)16-6-2-3-7-17-16/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: XEMUEMLAWMNLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2133265
• LogD (pH = 7.4): 2.2144344
• Log P: 2.2144485
• Molar Refractivity: 87.3725 cm^3
• Polarizability: 25.072699 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.24
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2