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

• ChemBase ID: 515739
• Molecular Formular: C20H28N4O5
• Molecular Mass: 404.46012
• Monoisotopic Mass: 404.20597002
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C20H28N4O5/c1-2-28-16-5-3-15(4-6-16)14-24-10-8-22-19(26)17(24)13-18(25)21-7-9-23-11-12-29-20(23)27/h3-6,17H,2,7-14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: ZQEPJMJEEUZWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91107416
• LogD (pH = 7.4): -0.15309528
• Log P: -0.12603807
• Molar Refractivity: 105.8401 cm^3
• Polarizability: 41.23677 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -0.94
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7