1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 408627
• Molecular Formular: C17H14F2N4O3
• Molecular Mass: 360.3148664
• Monoisotopic Mass: 360.10339677
• SMILES: c12c(noc2CCN(C(=O)Cc2nonc2C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Cc1nonc1C
• InChI: InChI=1S/C17H14F2N4O3/c1-9-14(21-26-20-9)7-16(24)23-5-4-15-11(8-23)17(22-25-15)10-2-3-12(18)13(19)6-10/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: LDCSJGOVCOQBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: 3-(3,4-difluorophenyl)-5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4961554
• LogD (pH = 7.4): 1.4961556
• Log P: 1.4961556
• Molar Refractivity: 88.1204 cm^3
• Polarizability: 32.92077 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.72
• LOG S: -3.21
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 3