3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 746124
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: c12c(noc1CCN(C2)CCC(=O)NCc1occc1)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c21-17-6-2-1-5-15(17)20-16-13-24(9-7-18(16)27-23-20)10-8-19(25)22-12-14-4-3-11-26-14/h1-6,11H,7-10,12-13H2,(H,22,25)
• InChIKey: YJYBAOPOUCIKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14385544
• LogD (pH = 7.4): 1.5794421
• Log P: 2.102603
• Molar Refractivity: 98.8272 cm^3
• Polarizability: 38.210876 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.68
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6