4-{4-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl}-2-(2-methoxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 321136
• Molecular Formular: C24H24ClN3O4
• Molecular Mass: 453.91806
• Monoisotopic Mass: 453.14553394
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCN(C(=O)/C=C/c2c(Cl)cccc2)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-32-16-15-28-23(30)18-6-4-8-20(22(18)24(28)31)26-11-13-27(14-12-26)21(29)10-9-17-5-2-3-7-19(17)25/h2-10H,11-16H2,1H3/b10-9+
• InChIKey: YLSLYMVHNMVYDI-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl}-2-(2-methoxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl}-2-(2-methoxyethyl)isoindole-1,3-dione
• Synonyms: 4-{4-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-1-piperazinyl}-2-(2-methoxyethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0156565
• LogD (pH = 7.4): 3.015658
• Log P: 3.0156581
• Molar Refractivity: 125.2259 cm^3
• Polarizability: 46.19269 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -5.46
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5