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

• ChemBase ID: 346274
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25N3O3S/c1-16-21(24-23(29-16)17-7-9-20(30-3)10-8-17)14-25-11-12-26(22(27)15-25)18-5-4-6-19(13-18)28-2/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: UFKCXNJGYGLAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.526134
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1142628
• LogD (pH = 7.4): 3.2359157
• Log P: 3.2377095
• Molar Refractivity: 129.7701 cm^3
• Polarizability: 46.542255 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.66
• LOG S: -3.91
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4