methyl 4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate

• ChemBase ID: 399122
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1cocc1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C16H23N3O5/c1-23-15(21)3-2-5-17-14(20)9-13-16(22)18-6-7-19(13)10-12-4-8-24-11-12/h4,8,11,13H,2-3,5-7,9-10H2,1H3,(H,17,20)(H,18,22)
• InChIKey: FZJRGVBAIKUEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate
• IUPAC Traditional name: methyl 4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate
• Synonyms: methyl 4-({[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3006877
• LogD (pH = 7.4): -0.7433947
• Log P: -0.728683
• Molar Refractivity: 85.5049 cm^3
• Polarizability: 33.3701 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -0.46
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 8