4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase ID: 344892
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H19N3O5/c1-24-13-4-2-12(3-5-13)20-9-8-19(11-17(20)23)16(22)7-6-14-10-15(21)18-25-14/h2-5,10H,6-9,11H2,1H3,(H,18,21)
• InChIKey: OIEAIPPNLNQKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-1-(4-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43738532
• LogD (pH = 7.4): -0.7731367
• Log P: 0.5626586
• Molar Refractivity: 89.3221 cm^3
• Polarizability: 33.696846 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -2.13
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5