2-{4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 484681
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: N1(C(=O)CN(C(=O)Cc2c3c(oc2)cc(cc3C)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C23H21N3O3/c1-15-9-16(2)23-18(14-29-20(23)10-15)11-21(27)25-7-8-26(22(28)13-25)19-6-4-3-5-17(19)12-24/h3-6,9-10,14H,7-8,11,13H2,1-2H3
• InChIKey: PMEQUULSXQUEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27039
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8982923
• LogD (pH = 7.4): 2.8982923
• Log P: 2.8982923
• Molar Refractivity: 109.1351 cm^3
• Polarizability: 42.376984 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -5.05
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 3