4-{[(5-methylfuran-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 735079
• Molecular Formular: C18H19F3N2O2
• Molecular Mass: 352.3508696
• Monoisotopic Mass: 352.13986252
• SMILES: N1(C(=O)CC(C1)NCc1oc(cc1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccc(o1)CNC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-12-6-7-15(25-12)9-22-14-8-17(24)23(11-14)10-13-4-2-3-5-16(13)18(19,20)21/h2-7,14,22H,8-11H2,1H3
• InChIKey: PKRWTENDUJAQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-methylfuran-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-{[(5-methylfuran-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 4-{[(5-methyl-2-furyl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.714875
• LogD (pH = 7.4): 2.3168857
• Log P: 2.637372
• Molar Refractivity: 87.5337 cm^3
• Polarizability: 32.684216 Å^3
• Polar Surface Area: 45.48 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: 3.94
• LOG S: -3.13
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5