2-(oxolan-2-ylmethyl)-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 824518
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C/C=C/c1ccccc1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-25-22-11-4-12-23(24(22)26(31)29(25)19-21-10-6-18-32-21)28-16-14-27(15-17-28)13-5-9-20-7-2-1-3-8-20/h1-5,7-9,11-12,21H,6,10,13-19H2/b9-5+
• InChIKey: JKFQSLSWHDHNTJ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Polarizability: 47.5523 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8462598
• LogD (pH = 7.4): 3.380181
• Log P: 3.6252403
• Molar Refractivity: 127.8761 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -4.55