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

• ChemBase ID: 482571
• Molecular Formular: C15H16FN3O2
• Molecular Mass: 289.3048432
• Monoisotopic Mass: 289.12265499
• SMILES: c12c(noc1CCN(C2)CCC(=O)N)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C15H16FN3O2/c16-11-3-1-2-10(8-11)15-12-9-19(7-5-14(17)20)6-4-13(12)21-18-15/h1-3,8H,4-7,9H2,(H2,17,20)
• InChIKey: CSICXCDUBMSAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4819101
• LogD (pH = 7.4): 0.29088542
• Log P: 1.0942072
• Molar Refractivity: 76.927 cm^3
• Polarizability: 29.903082 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.61
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4