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

• ChemBase ID: 826668
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1cscn1
• InChI: InChI=1S/C20H26N4O3S/c1-2-27-18-6-4-3-5-15(18)12-24-10-9-22-20(26)17(24)11-19(25)21-8-7-16-13-28-14-23-16/h3-6,13-14,17H,2,7-12H2,1H3,(H,21,25)(H,22,26)
• InChIKey: CFZOUXOYTZDPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28117344
• LogD (pH = 7.4): 0.8663356
• Log P: 0.8824074
• Molar Refractivity: 107.8934 cm^3
• Polarizability: 41.870834 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -1.12
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7