2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase ID: 821414
• Molecular Formular: C18H22F2N4O4
• Molecular Mass: 396.3884864
• Monoisotopic Mass: 396.16091164
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCCN1CCOC1=O
• InChI: InChI=1S/C18H22F2N4O4/c19-13-2-1-12(9-14(13)20)11-24-6-4-22-17(26)15(24)10-16(25)21-3-5-23-7-8-28-18(23)27/h1-2,9,15H,3-8,10-11H2,(H,21,25)(H,22,26)
• InChIKey: PLSHSDXMHIKSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• Synonyms: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.645419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21507512
• LogD (pH = 7.4): -0.042496625
• Log P: -0.03977089
• Molar Refractivity: 95.0611 cm^3
• Polarizability: 36.381523 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -1.21
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7