N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 433629
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1(C(=O)CC(C1)NC(=O)COC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCC(=O)NC1CN(C(=O)C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H20N2O3/c1-21-10-15(19)17-13-8-16(20)18(9-13)14-6-11-4-2-3-5-12(11)7-14/h2-5,13-14H,6-10H2,1H3,(H,17,19)
• InChIKey: NTBCIQGANCXTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37570375
• LogD (pH = 7.4): 0.37570366
• Log P: 0.37570378
• Molar Refractivity: 78.2642 cm^3
• Polarizability: 30.406431 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -1.83
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3