2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 330884
• Molecular Formular: C33H37N5O5
• Molecular Mass: 583.67738
• Monoisotopic Mass: 583.27946931
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCN(c2c(c(ccc2)C)C)CC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H37N5O5/c1-22-6-5-7-29(23(22)2)37-12-14-38(15-13-37)33(39)20-40-30-10-8-25(26-9-11-31-32(17-26)42-21-41-31)16-27(30)18-36(4)19-28-24(3)34-43-35-28/h5-11,16-17H,12-15,18-21H2,1-4H3
• InChIKey: ZBESVDZJKYUNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• Synonyms: (5-(1,3-benzodioxol-5-yl)-2-{2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.17
• LOG S: -4.79
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 9
• H Acceptors: 8
• H Donor: 0

JChem

• Molar Refractivity: 165.3507 cm^3
• Polarizability: 63.71396 Å^3
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 16.562319
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.7499502
• LogD (pH = 7.4): 4.4167843
• Log P: 4.437066