1-(1-oxo-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 752992
• Molecular Formular: C20H20F3N3O3
• Molecular Mass: 407.3863096
• Monoisotopic Mass: 407.14567618
• SMILES: c12c(noc2CCN(C(=O)C(N2C(=O)CCC2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O3/c1-12(26-9-2-3-17(26)27)19(28)25-10-8-16-15(11-25)18(24-29-16)13-4-6-14(7-5-13)20(21,22)23/h4-7,12H,2-3,8-11H2,1H3
• InChIKey: IOGWZLKONAYFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-oxo-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1-oxo-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-2-yl)pyrrolidin-2-one
• Synonyms: 1-{1-methyl-2-oxo-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0623543
• LogD (pH = 7.4): 2.0623546
• Log P: 2.0623548
• Molar Refractivity: 99.4387 cm^3
• Polarizability: 37.738663 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3