4-(furan-3-ylmethyl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 776695
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1cocc1
• InChI: InChI=1S/C14H19N3O4/c18-13(17-4-1-6-21-17)8-12-14(19)15-3-5-16(12)9-11-2-7-20-10-11/h2,7,10,12H,1,3-6,8-9H2,(H,15,19)
• InChIKey: KBRCMAQHLCXJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-ylmethyl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-(furan-3-ylmethyl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3-furylmethyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.572245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0704038
• LogD (pH = 7.4): -0.6250511
• Log P: -0.6150205
• Molar Refractivity: 74.3401 cm^3
• Polarizability: 28.873966 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: 0.38
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4