4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase ID: 546099
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c(onc1CCc1ccccc1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H19N3O2/c1-2-4-13(5-3-1)6-7-14-16-15(20-17-14)12-18-8-10-19-11-9-18/h1-5H,6-12H2
• InChIKey: YHNSKXIMOABTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• Synonyms: 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.250488
• LogD (pH = 7.4): 2.3365529
• Log P: 2.337768
• Molar Refractivity: 77.5656 cm^3
• Polarizability: 29.25831 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -1.01
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5