4-[(3,4-difluorophenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 483512
• Molecular Formular: C16H19F2N3O3
• Molecular Mass: 339.3371664
• Monoisotopic Mass: 339.13944792
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N3O3/c17-12-3-2-11(8-13(12)18)10-20-6-4-19-16(23)14(20)9-15(22)21-5-1-7-24-21/h2-3,8,14H,1,4-7,9-10H2,(H,19,23)
• InChIKey: PVIXPFHGQRXZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-difluorophenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(3,4-difluorophenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3,4-difluorobenzyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3840199
• LogD (pH = 7.4): 0.52794313
• Log P: 0.53013784
• Molar Refractivity: 82.2595 cm^3
• Polarizability: 31.424873 Å^3
• Polar Surface Area: 61.88 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: 2.08
• LOG S: -1.18
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4