2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase ID: 676618
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cocc1)C
• InChI: InChI=1S/C14H21N3O4/c1-16(5-6-18)13(19)8-12-14(20)15-3-4-17(12)9-11-2-7-21-10-11/h2,7,10,12,18H,3-6,8-9H2,1H3,(H,15,20)
• InChIKey: GQSZDNXUMNCIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9435364
• LogD (pH = 7.4): -1.3606298
• Log P: -1.3446603
• Molar Refractivity: 76.3858 cm^3
• Polarizability: 29.516294 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.91
• LOG S: -1.03
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6