3-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 838452
• Molecular Formular: C21H34N4O4
• Molecular Mass: 406.51906
• Monoisotopic Mass: 406.25800559
• SMILES: C1(=O)N(CCO1)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCN1CCOC1=O)O
• InChI: InChI=1S/C21H34N4O4/c1-2-23-8-10-24(11-9-23)16-19(26)17-29-20-5-3-4-18(14-20)15-22-6-7-25-12-13-28-21(25)27/h3-5,14,19,22,26H,2,6-13,15-17H2,1H3
• InChIKey: WDGOHZBGIYLKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-[2-({3-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]benzyl}amino)ethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.066369
• LogD (pH = 7.4): -1.7478589
• Log P: 0.65946555
• Molar Refractivity: 112.4944 cm^3
• Polarizability: 44.27465 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.43
• LOG S: -0.43
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 10