4-(4-benzylpiperazin-1-yl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 533447
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccccc2)CC1)Cc1nonc1C
• Canonical SMILES: O=C1N(Cc2nonc2C)C(=O)c2c1c(ccc2)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H23N5O3/c1-16-19(25-31-24-16)15-28-22(29)18-8-5-9-20(21(18)23(28)30)27-12-10-26(11-13-27)14-17-6-3-2-4-7-17/h2-9H,10-15H2,1H3
• InChIKey: GRAYXNOEOCOOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]isoindole-1,3-dione
• Synonyms: 4-(4-benzyl-1-piperazinyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.121894084
• LogD (pH = 7.4): 1.6009797
• Log P: 2.1228962
• Molar Refractivity: 118.3553 cm^3
• Polarizability: 43.200626 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -2.87
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5