1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 542501
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: c1(c(=O)n(CC(=O)N2C(c3c(onc3C)C)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-10-15(11(2)26-21-10)13-6-4-8-23(13)14(24)9-22-7-3-5-12(16(22)25)17(18,19)20/h3,5,7,13H,4,6,8-9H2,1-2H3
• InChIKey: WHAJETAEALWQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.212753
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0043825
• LogD (pH = 7.4): 1.0044224
• Log P: 1.0044229
• Molar Refractivity: 88.9388 cm^3
• Polarizability: 31.889786 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: 1.57
• LOG S: -3.23
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 4