2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 653422
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCC(=O)N1CCCC1
• InChI: InChI=1S/C16H19N3O3/c20-14(17-10-15(21)19-7-3-4-8-19)9-13-11-5-1-2-6-12(11)16(22)18-13/h1-2,5-6,13H,3-4,7-10H2,(H,17,20)(H,18,22)
• InChIKey: BAWWGTPHBMQHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48552376
• LogD (pH = 7.4): -0.48552543
• Log P: -0.48552367
• Molar Refractivity: 81.002 cm^3
• Polarizability: 30.729862 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.45
• LOG S: -2.32
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4