4-[(4-ethoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 495231
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCCO1
• InChI: InChI=1S/C18H25N3O4/c1-2-24-15-6-4-14(5-7-15)13-20-10-8-19-18(23)16(20)12-17(22)21-9-3-11-25-21/h4-7,16H,2-3,8-13H2,1H3,(H,19,23)
• InChIKey: YLJIBCXEEWJEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(4-ethoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(4-ethoxybenzyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20749597
• LogD (pH = 7.4): 0.42521745
• Log P: 0.44387066
• Molar Refractivity: 93.0385 cm^3
• Polarizability: 36.307354 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -0.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4