3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-benzyl-N-ethylpropanamide

• ChemBase ID: 561482
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)N(Cc2ccccc2)CC)CCC1=O
• Canonical SMILES: CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-2-26(16-18-6-4-3-5-7-18)23(28)11-13-24(12-10-22(27)25-24)15-19-8-9-20-21(14-19)30-17-29-20/h3-9,14H,2,10-13,15-17H2,1H3,(H,25,27)
• InChIKey: SOGSNGHDUQHOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-benzyl-N-ethylpropanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-benzyl-N-ethylpropanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-benzyl-N-ethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.765642
• LogD (pH = 7.4): 2.765642
• Log P: 2.7656422
• Molar Refractivity: 113.468 cm^3
• Polarizability: 44.32912 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -2.38
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7