3-benzyl-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 760264
• Molecular Formular: C23H22ClN3O4
• Molecular Mass: 439.89148
• Monoisotopic Mass: 439.12988388
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)Cc1ccccc1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H22ClN3O4/c1-14-18(26-23(31-14)16-10-20-21(11-17(16)24)30-13-29-20)12-27-8-7-25-22(28)19(27)9-15-5-3-2-4-6-15/h2-6,10-11,19H,7-9,12-13H2,1H3,(H,25,28)
• InChIKey: WQQCJQQDDHATFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• Synonyms: 3-benzyl-4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.13362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.783306
• LogD (pH = 7.4): 3.3239517
• Log P: 3.337898
• Molar Refractivity: 125.5583 cm^3
• Polarizability: 45.36425 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.6
• LOG S: -1.98
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5