2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase ID: 514557
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1cc2c(OCO2)cc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O5/c1-18(2,3)10-20-8-12(6-17(20)22)19-16(21)9-23-13-4-5-14-15(7-13)25-11-24-14/h4-5,7,12H,6,8-11H2,1-3H3,(H,19,21)
• InChIKey: FJBUOEQSDHKJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1994764
• LogD (pH = 7.4): 1.1994761
• Log P: 1.1994765
• Molar Refractivity: 89.3347 cm^3
• Polarizability: 35.471024 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.33
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6