4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperazin-2-one

• ChemBase ID: 579852
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC)c1c(cc(cc1)F)F
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N3O2/c1-3-15-16(23)20-6-7-22(15)9-14-10(2)24-17(21-14)12-5-4-11(18)8-13(12)19/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,20,23)
• InChIKey: MUNZFHMOGNUDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperazin-2-one
• IUPAC Traditional name: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperazin-2-one
• Synonyms: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.035481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9276124
• LogD (pH = 7.4): 2.2559023
• Log P: 2.2622197
• Molar Refractivity: 95.3244 cm^3
• Polarizability: 32.64554 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -1.92
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3