1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase ID: 340029
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c(noc1CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-5-4-6-20(17(16)2)26-13-11-25(12-14-26)15-21-23-22(24-28-21)18-7-9-19(27-3)10-8-18/h4-10H,11-15H2,1-3H3
• InChIKey: VFRAFDFQLDPQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• Synonyms: 1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8101783
• LogD (pH = 7.4): 4.819976
• Log P: 4.8744783
• Molar Refractivity: 123.0491 cm^3
• Polarizability: 42.499516 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -3.88
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4