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

• ChemBase ID: 622023
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CN1CCOC1=O)c1ccccc1C
• InChI: InChI=1S/C17H23N3O3/c1-13-5-3-4-6-15(13)18-7-8-20(14(2)11-18)16(21)12-19-9-10-23-17(19)22/h3-6,14H,7-12H2,1-2H3
• InChIKey: AZOBAIZDCGXQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.331768
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6429709
• LogD (pH = 7.4): 1.6513511
• Log P: 1.651459
• Molar Refractivity: 87.6227 cm^3
• Polarizability: 33.32312 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -2.87
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3