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

• ChemBase ID: 538992
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2OCCCC2)cc1
• Canonical SMILES: C1CCN(OC1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-2-6-15(7-3-1)23-13-16-20-18(25-21-16)14-8-9-17(19-12-14)22-10-4-5-11-24-22/h1-3,6-9,12H,4-5,10-11,13H2
• InChIKey: BBEHIALLQPAPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7014725
• LogD (pH = 7.4): 3.7025738
• Log P: 3.7025878
• Molar Refractivity: 113.3346 cm^3
• Polarizability: 35.40473 Å^3
• Polar Surface Area: 73.51 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: 2.45
• LOG S: -3.69
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5