4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase ID: 453134
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O4/c1-16-20(24-23(30-16)19-10-9-18(28-2)13-21(19)29-3)14-25-11-12-26(22(27)15-25)17-7-5-4-6-8-17/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: GRNWOLKLCKKKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• Synonyms: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.531143
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3216193
• LogD (pH = 7.4): 2.4499137
• Log P: 2.4518213
• Molar Refractivity: 123.4744 cm^3
• Polarizability: 44.179264 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.58
• LOG S: -2.93
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4