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

• ChemBase ID: 322468
• Molecular Formular: C23H23F3N4O2
• Molecular Mass: 444.4495296
• Monoisotopic Mass: 444.17731066
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C23H23F3N4O2/c1-15-20(29-22(32-15)16-5-7-17(8-6-16)23(24,25)26)14-30(12-18-4-2-3-11-27-18)13-19-9-10-21(31)28-19/h2-8,11,19H,9-10,12-14H2,1H3,(H,28,31)/t19-/m0/s1
• InChIKey: GVQZNPWUGLLQCC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.824923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5003428
• LogD (pH = 7.4): 2.927697
• Log P: 2.9370914
• Molar Refractivity: 122.9055 cm^3
• Polarizability: 42.95351 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -4.05
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7