ChemSpider 2D Image | (1R,3s,6r,8S)-4-Azatricyclo[4.3.1.1~3,8~]undec-4-yl{5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl}methanone | C21H22F2N2O3

(1R,3s,6r,8S)-4-Azatricyclo[4.3.1.13,8]undec-4-yl{5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl}methanone

  • Molecular FormulaC21H22F2N2O3
  • Average mass388.408 Da
  • Monoisotopic mass388.159851 Da
  • ChemSpider ID22864324

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3s,6r,8S)-4-Azatricyclo[4.3.1.13,8]undec-4-yl{5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl}methanone [ACD/IUPAC Name]
(1R,3s,6r,8S)-4-Azatricyclo[4.3.1.13,8]undéc-4-yl{5-[(2,4-difluorophénoxy)méthyl]-1,2-oxazol-3-yl}méthanone [French] [ACD/IUPAC Name]
(1R,3s,6r,8S)-4-Azatricyclo[4.3.1.13,8]undec-4-yl{5-[(2,4-difluorphenoxy)methyl]-1,2-oxazol-3-yl}methanon [German] [ACD/IUPAC Name]
Methanone, (1R,8S)-4-azatricyclo[4.3.1.13,8]undec-4-yl[5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl]- [ACD/Index Name]
(1R*,3s,6r,8S*)-4-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.2±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.39
ACD/KOC (pH 5.5): 1167.86
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.39
ACD/KOC (pH 7.4): 1167.86
Polar Surface Area: 56 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 294.4±3.0 cm3

Click to predict properties on the Chemicalize site


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