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

• ChemBase ID: 497351
• Molecular Formular: C16H19ClFN3O3
• Molecular Mass: 355.7917632
• Monoisotopic Mass: 355.10989738
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H19ClFN3O3/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: UBDIAYAPPHGJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8850916
• LogD (pH = 7.4): 0.9899557
• Log P: 0.9914806
• Molar Refractivity: 86.8479 cm^3
• Polarizability: 33.61837 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: 2.72
• LOG S: -1.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4