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

• ChemBase ID: 748243
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCNC(=O)C1C
• InChI: InChI=1S/C21H23N3O3/c1-13-20(25)22-10-11-24(13)12-18-14(2)27-21(23-18)17-8-9-19(26-3)16-7-5-4-6-15(16)17/h4-9,13H,10-12H2,1-3H3,(H,22,25)
• InChIKey: MVRFZPMNPAHTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• Synonyms: 4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9814742
• LogD (pH = 7.4): 2.2805724
• Log P: 2.286099
• Molar Refractivity: 113.281 cm^3
• Polarizability: 41.435013 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.8
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4