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

• ChemBase ID: 856197
• Molecular Formular: C20H24F3N3O2
• Molecular Mass: 395.4186696
• Monoisotopic Mass: 395.18206168
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-12(2)26(10-16-7-8-18(27)24-16)11-17-13(3)28-19(25-17)14-5-4-6-15(9-14)20(21,22)23/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,24,27)
• InChIKey: YEHISYJHULJIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.094386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9283843
• LogD (pH = 7.4): 2.6373582
• Log P: 3.1222017
• Molar Refractivity: 110.1394 cm^3
• Polarizability: 37.9627 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.42
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5