1-(5-chloro-2-methylphenyl)-4-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase ID: 791442
• Molecular Formular: C23H27ClN4O3
• Molecular Mass: 442.93848
• Monoisotopic Mass: 442.17716842
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C23H27ClN4O3/c1-16-4-6-18(24)14-19(16)28-10-8-27(9-11-28)15-23-25-22(26-31-23)13-17-5-7-20(29-2)21(12-17)30-3/h4-7,12,14H,8-11,13,15H2,1-3H3
• InChIKey: XJSSTCFEOCUNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylphenyl)-4-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC Traditional name: 1-(5-chloro-2-methylphenyl)-4-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• Synonyms: 1-(5-chloro-2-methylphenyl)-4-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.121274
• LogD (pH = 7.4): 4.6902895
• Log P: 4.7055535
• Molar Refractivity: 123.2111 cm^3
• Polarizability: 46.210564 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.77
• LOG S: -4.32
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5