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

• ChemBase ID: 572664
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nocc1
• InChI: InChI=1S/C19H24N4O4/c1-2-26-17-6-4-3-5-14(17)13-23-9-8-20-19(25)16(23)11-18(24)21-12-15-7-10-27-22-15/h3-7,10,16H,2,8-9,11-13H2,1H3,(H,20,25)(H,21,24)
• InChIKey: VGTFEVQBLVVJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17697312
• LogD (pH = 7.4): 0.33834112
• Log P: 0.3511473
• Molar Refractivity: 99.4276 cm^3
• Polarizability: 38.249405 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