ChemSpider 2D Image | N-[(3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide | C27H30N2O5S

N-[(3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide

  • Molecular FormulaC27H30N2O5S
  • Average mass494.603 Da
  • Monoisotopic mass494.187531 Da
  • ChemSpider ID26325567

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzamide, 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl]phenoxy]-N-[(3R)-tetrahydro-1,1-dioxido-2H-thiopyran-3-yl]- [ACD/Index Name]
N-[(3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethinyl}phenoxy)benzamid [German] [ACD/IUPAC Name]
N-[(3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide [ACD/IUPAC Name]
N-[(3R)-1,1-Dioxydotétrahydro-2H-thiopyrane-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]éthynyl}phénoxy)benzamide [French] [ACD/IUPAC Name]
3W4

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 406.4±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 25.58
Polar Surface Area: 104 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 355.1±5.0 cm3

Click to predict properties on the Chemicalize site


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