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

• ChemBase ID: 745497
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: c12c(noc1CCN(C2)Cc1c(c(ccn1)OC)OC)c1cc(F)ccc1
• Canonical SMILES: COc1c(nccc1OC)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O3/c1-25-18-6-8-22-16(20(18)26-2)12-24-9-7-17-15(11-24)19(23-27-17)13-4-3-5-14(21)10-13/h3-6,8,10H,7,9,11-12H2,1-2H3
• InChIKey: IFPBZDFCKFNRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8626168
• LogD (pH = 7.4): 2.4429276
• Log P: 2.4590838
• Molar Refractivity: 99.1807 cm^3
• Polarizability: 38.73462 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.02
• LOG S: -2.61
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5