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

• ChemBase ID: 406208
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n1c(noc1CCC(=O)c1ccc(cc1)OC)C1COCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N2O4/c1-20-13-4-2-11(3-5-13)14(19)6-7-15-17-16(18-22-15)12-8-9-21-10-12/h2-5,12H,6-10H2,1H3
• InChIKey: UUGYISMVZGYHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877518
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7742001
• LogD (pH = 7.4): 1.7742
• Log P: 1.7742001
• Molar Refractivity: 80.9085 cm^3
• Polarizability: 30.425716 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