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

• ChemBase ID: 751877
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: n1c(onc1C1COCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: CC(c1onc(n1)C1COCC1)(N1CCOCC1)C
• InChI: InChI=1S/C13H21N3O3/c1-13(2,16-4-7-17-8-5-16)12-14-11(15-19-12)10-3-6-18-9-10/h10H,3-9H2,1-2H3
• InChIKey: MCOAOUMBYUHUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7210012
• LogD (pH = 7.4): 0.93133754
• Log P: 0.9348019
• Molar Refractivity: 71.4456 cm^3
• Polarizability: 27.123657 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.17
• LOG S: -0.29
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3