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

• ChemBase ID: 640759
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C17H24N4O4/c1-2-25-14-6-4-3-5-12(14)11-21-8-7-19-17(24)13(21)9-16(23)20-10-15(18)22/h3-6,13H,2,7-11H2,1H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: AEXSRZZMJILHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N~2~-{[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733068
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7713145
• LogD (pH = 7.4): -1.1654657
• Log P: -1.1483024
• Molar Refractivity: 91.802 cm^3
• Polarizability: 35.73024 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.06
• LOG S: -2.15
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8