2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 778308
• Molecular Formular: C30H29N3O5
• Molecular Mass: 511.56836
• Monoisotopic Mass: 511.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C/C=C/c1c(OC)cccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H29N3O5/c1-36-25-10-3-2-6-22(25)7-5-13-31-14-16-32(17-15-31)24-9-4-8-23-28(24)30(35)33(29(23)34)19-21-11-12-26-27(18-21)38-20-37-26/h2-12,18H,13-17,19-20H2,1H3/b7-5+
• InChIKey: GLIJOKBKWFCTAE-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.899195
• LogD (pH = 7.4): 4.254644
• Log P: 4.3966866
• Molar Refractivity: 146.4641 cm^3
• Polarizability: 54.800278 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.85
• LOG S: -4.67
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 6