1-[(2,3-difluorophenyl)methyl]-5-{2-[(2-methoxyethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 492832
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCCOC
• Canonical SMILES: COCCNCCC1CCC(=O)N1Cc1cccc(c1F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-22-10-9-19-8-7-13-5-6-15(21)20(13)11-12-3-2-4-14(17)16(12)18/h2-4,13,19H,5-11H2,1H3
• InChIKey: GRKRFPYAVNWELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-5-{2-[(2-methoxyethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-5-{2-[(2-methoxyethyl)amino]ethyl}pyrrolidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-5-{2-[(2-methoxyethyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8310966
• LogD (pH = 7.4): -0.8642712
• Log P: 1.3622917
• Molar Refractivity: 80.5035 cm^3
• Polarizability: 30.82626 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -1.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7