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

• ChemBase ID: 863199
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccon1
• InChI: InChI=1S/C19H24N4O4/c1-2-26-16-5-3-14(4-6-16)13-23-9-8-20-19(25)17(23)11-18(24)21-12-15-7-10-27-22-15/h3-7,10,17H,2,8-9,11-13H2,1H3,(H,20,25)(H,21,24)
• InChIKey: MIZLQOOUYXNDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34845284
• LogD (pH = 7.4): 0.32972524
• Log P: 0.3511473
• Molar Refractivity: 99.4276 cm^3
• Polarizability: 38.249172 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: -0.59
• LOG S: -2.72
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8