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

• ChemBase ID: 518387
• Molecular Formular: C16H20F2N2O
• Molecular Mass: 294.3396064
• Monoisotopic Mass: 294.15436971
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCC=C
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O/c1-2-9-19-10-8-13-6-7-15(21)20(13)11-12-4-3-5-14(17)16(12)18/h2-5,13,19H,1,6-11H2
• InChIKey: PXWVJWNNXRNRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0518683
• LogD (pH = 7.4): -0.077610224
• Log P: 2.140517
• Molar Refractivity: 78.6227 cm^3
• Polarizability: 29.845657 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -2.07
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7