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

• ChemBase ID: 370141
• Molecular Formular: C23H25N5O3S
• Molecular Mass: 451.5413
• Monoisotopic Mass: 451.16781069
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)Cc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N5O3S/c1-29-18-8-7-16(13-19(18)30-2)14-21-25-22(31-26-21)15-27-9-11-28(12-10-27)23-24-17-5-3-4-6-20(17)32-23/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: ZHWYXMOYIOQWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.022582
• LogD (pH = 7.4): 4.41428
• Log P: 4.422465
• Molar Refractivity: 123.9091 cm^3
• Polarizability: 47.852013 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.92
• LOG S: -3.78
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 5