1-(2-methoxyphenyl)-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 554053
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)CN(Cc2cc(no2)c2ccc(cc2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O3/c1-16-7-9-17(10-8-16)19-13-18(28-23-19)14-24-11-12-25(22(26)15-24)20-5-3-4-6-21(20)27-2/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: RAHIFISVPZEKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.483644
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.980772
• LogD (pH = 7.4): 3.189412
• Log P: 3.1928413
• Molar Refractivity: 107.6976 cm^3
• Polarizability: 42.34118 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -4.33
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5