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

• ChemBase ID: 779994
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n1c(noc1COc1ccc(C(=O)CC)cc1)C1COCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N2O4/c1-2-14(19)11-3-5-13(6-4-11)21-10-15-17-16(18-22-15)12-7-8-20-9-12/h3-6,12H,2,7-10H2,1H3
• InChIKey: RUDZAPDQNYJPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.853666
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1521132
• LogD (pH = 7.4): 2.1521132
• Log P: 2.1521132
• Molar Refractivity: 80.7267 cm^3
• Polarizability: 30.423588 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.3
• LOG S: -2.52
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 6