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

• ChemBase ID: 497286
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: c12c(noc1CCN(C2)Cc1c(c(ccn1)OC)OC)c1c(F)cccc1
• Canonical SMILES: COc1c(nccc1OC)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c1-25-18-7-9-22-16(20(18)26-2)12-24-10-8-17-14(11-24)19(23-27-17)13-5-3-4-6-15(13)21/h3-7,9H,8,10-12H2,1-2H3
• InChIKey: FKADQQITOOFLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9826298
• LogD (pH = 7.4): 2.4480848
• Log P: 2.4590838
• Molar Refractivity: 99.1807 cm^3
• Polarizability: 38.74039 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: 2.5
• LOG S: -3.02
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5