2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 583550
• Molecular Formular: C22H21ClN4OS
• Molecular Mass: 424.94634
• Monoisotopic Mass: 424.11245999
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(oc2C)c2c(Cl)cccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nc2c(s1)cccc2)c1ccccc1Cl
• InChI: InChI=1S/C22H21ClN4OS/c1-15-19(24-21(28-15)16-6-2-3-7-17(16)23)14-26-10-12-27(13-11-26)22-25-18-8-4-5-9-20(18)29-22/h2-9H,10-14H2,1H3
• InChIKey: RCDWXFQNYFHNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2502446
• LogD (pH = 7.4): 5.272651
• Log P: 5.3290977
• Molar Refractivity: 126.9366 cm^3
• Polarizability: 46.247074 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.55
• LOG S: -5.52
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4