N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 834974
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C20H26N4O4/c1-3-15-10-17(28-23-15)12-22-19(25)11-18-20(26)21-7-8-24(18)13-14-5-4-6-16(9-14)27-2/h4-6,9-10,18H,3,7-8,11-13H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: BVBVINZLOYOOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0017764212
• LogD (pH = 7.4): 0.645474
• Log P: 0.6647746
• Molar Refractivity: 104.2971 cm^3
• Polarizability: 40.005558 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -1.45
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6