1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 533548
• Molecular Formular: C17H14F4N2O3
• Molecular Mass: 370.2982728
• Monoisotopic Mass: 370.0940552
• SMILES: c1(c(=O)n(CC(=O)N2CC(C2)Oc2c(F)cccc2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H14F4N2O3/c18-13-5-1-2-6-14(13)26-11-8-23(9-11)15(24)10-22-7-3-4-12(16(22)25)17(19,20)21/h1-7,11H,8-10H2
• InChIKey: NIKXFDMHNFUTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.793902
• LogD (pH = 7.4): 1.793902
• Log P: 1.793902
• Molar Refractivity: 84.4016 cm^3
• Polarizability: 30.941172 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.62
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5