1-[(2-chlorophenyl)methyl]-4-{[(4-fluoro-3-methoxyphenyl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 836692
• Molecular Formular: C19H20ClFN2O2
• Molecular Mass: 362.8257032
• Monoisotopic Mass: 362.11973379
• SMILES: N1(C(=O)CC(C1)NCc1cc(c(cc1)F)OC)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cc(CNC2CC(=O)N(C2)Cc2ccccc2Cl)ccc1F
• InChI: InChI=1S/C19H20ClFN2O2/c1-25-18-8-13(6-7-17(18)21)10-22-15-9-19(24)23(12-15)11-14-4-2-3-5-16(14)20/h2-8,15,22H,9-12H2,1H3
• InChIKey: FFWDMCOAWMIDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-{[(4-fluoro-3-methoxyphenyl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-{[(4-fluoro-3-methoxyphenyl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-(2-chlorobenzyl)-4-[(4-fluoro-3-methoxybenzyl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42664647
• LogD (pH = 7.4): 2.1447484
• Log P: 3.088791
• Molar Refractivity: 95.5038 cm^3
• Polarizability: 37.035725 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -3.27
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5