4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 352194
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(CC(=O)N2OCCC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O3/c22-17(21-7-3-9-24-21)12-16-18(23)19-6-8-20(16)15-10-13-4-1-2-5-14(13)11-15/h1-2,4-5,15-16H,3,6-12H2,(H,19,23)
• InChIKey: GORZVEAXMGDFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84881914
• LogD (pH = 7.4): 0.49547455
• Log P: 0.63305074
• Molar Refractivity: 89.5615 cm^3
• Polarizability: 34.73786 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -1.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3