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

• ChemBase ID: 860151
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1c(onc1C)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C13H16N4O2/c1-10-15-13(19-16-10)11-3-4-12(14-9-11)17-5-2-7-18-8-6-17/h3-4,9H,2,5-8H2,1H3
• InChIKey: MBVOLLAYTLBKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 82.9252 cm^3
• Polarizability: 26.911633 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.651931
• LogD (pH = 7.4): 1.731338
• Log P: 1.7324554

供应商提供(Chembridge)

• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.31