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

• ChemBase ID: 410089
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H29N3O5/c1-17-21(26-25(33-17)20-9-6-10-22(31-3)24(20)32-4)15-27-11-12-28(23(29)16-27)14-18-7-5-8-19(13-18)30-2/h5-10,13H,11-12,14-16H2,1-4H3
• InChIKey: QUHXAWGAQLUGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1971686
• LogD (pH = 7.4): 2.3581722
• Log P: 2.3606646
• Molar Refractivity: 134.7726 cm^3
• Polarizability: 48.556763 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.84
• LOG S: -2.01
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 5