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

• ChemBase ID: 694215
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(=O)N(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C18H20FN3O3/c1-21(2)16(23)6-7-17(24)22-9-8-15-14(11-22)18(20-25-15)12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: XWDRWESZYIJYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8783201
• LogD (pH = 7.4): 0.8783204
• Log P: 0.8783204
• Molar Refractivity: 91.1009 cm^3
• Polarizability: 35.208347 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -2.37
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4