1-(4-ethoxy-3-methylphenyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 695653
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1c(noc1CCC(=O)c1cc(c(cc1)OCC)C)C1COCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H22N2O4/c1-3-23-16-6-4-13(10-12(16)2)15(21)5-7-17-19-18(20-24-17)14-8-9-22-11-14/h4,6,10,14H,3,5,7-9,11H2,1-2H3
• InChIKey: QQGINZKEGFIVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-methylphenyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-(4-ethoxy-3-methylphenyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: 1-(4-ethoxy-3-methylphenyl)-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903131
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.623791
• LogD (pH = 7.4): 2.623791
• Log P: 2.623791
• Molar Refractivity: 90.6983 cm^3
• Polarizability: 34.01722 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -3.56
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 7