ChemSpider 2D Image | (1R,5S)-3,8-Diazabicyclo[3.2.1]oct-8-yl{5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl}methanone | C17H17F2N3O3

(1R,5S)-3,8-Diazabicyclo[3.2.1]oct-8-yl{5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl}methanone

  • Molecular FormulaC17H17F2N3O3
  • Average mass349.332 Da
  • Monoisotopic mass349.123810 Da
  • ChemSpider ID29663350

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,5S)-3,8-Diazabicyclo[3.2.1]oct-8-yl{5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl}methanone [ACD/IUPAC Name]
(1R,5S)-3,8-Diazabicyclo[3.2.1]oct-8-yl{5-[(2,6-difluorophénoxy)méthyl]-1,2-oxazol-3-yl}méthanone [French] [ACD/IUPAC Name]
(1R,5S)-3,8-Diazabicyclo[3.2.1]oct-8-yl{5-[(2,6-difluorphenoxy)methyl]-1,2-oxazol-3-yl}methanon [German] [ACD/IUPAC Name]
Methanone, (1R,5S)-3,8-diazabicyclo[3.2.1]oct-8-yl[5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl]- [ACD/Index Name]
(1R*,5S*)-8-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)-3,8-diazabicyclo[3.2.1]octane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.9±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.66
Polar Surface Area: 68 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 256.2±3.0 cm3

Click to predict properties on the Chemicalize site


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