(5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 697046
• Molecular Formular: C24H24F3N3O2
• Molecular Mass: 443.4614696
• Monoisotopic Mass: 443.18206168
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C24H24F3N3O2/c1-16-21(29-23(32-16)18-8-5-9-19(12-18)24(25,26)27)15-30(13-17-6-3-2-4-7-17)14-20-10-11-22(31)28-20/h2-9,12,20H,10-11,13-15H2,1H3,(H,28,31)/t20-/m0/s1
• InChIKey: XHQSAEPCKJDXJH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrrolidin-2-one
• Synonyms: (5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.448264
• LogD (pH = 7.4): 3.889999
• Log P: 4.073292
• Molar Refractivity: 125.5846 cm^3
• Polarizability: 43.809223 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -4.54
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7