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

• ChemBase ID: 320550
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(CC1)CCOc1ccccc1)O
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c22-17-14-16(25-19-17)6-7-18(23)21-10-8-20(9-11-21)12-13-24-15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,19,22)
• InChIKey: PDUXQIRDXIKQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• Synonyms: 5-{3-oxo-3-[4-(2-phenoxyethyl)-1-piperazinyl]propyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9008236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3669573
• LogD (pH = 7.4): 0.30171832
• Log P: 0.6298162
• Molar Refractivity: 93.9524 cm^3
• Polarizability: 35.79764 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -3.12
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7