5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase ID: 636957
• Molecular Formular: C18H18F2N4O3
• Molecular Mass: 376.3573264
• Monoisotopic Mass: 376.1346969
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)CCOC)c1cc(c(cc1)F)F
• Canonical SMILES: COCCc1noc(n1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N4O3/c1-25-7-5-16-21-17(27-22-16)10-24-6-4-15-12(9-24)18(23-26-15)11-2-3-13(19)14(20)8-11/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: MQBKDXPWNGGJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• Synonyms: 3-(3,4-difluorophenyl)-5-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.088968
• LogD (pH = 7.4): 2.5864964
• Log P: 2.5985413
• Molar Refractivity: 94.8701 cm^3
• Polarizability: 35.63276 Å^3
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.25
• LOG S: -2.0
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6