ChemSpider 2D Image | 5-(3-{(1S)-1-[(2-Hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-[(~2~H_7_)-2-propanyloxy]benzonitrile | C23H17D7N4O3

5-(3-{(1S)-1-[(2-Hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-[(2H7)-2-propanyloxy]benzonitrile

  • Molecular FormulaC23H17D7N4O3
  • Average mass411.505 Da
  • Monoisotopic mass411.228790 Da
  • ChemSpider ID107450949

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

5-(3-{(1S)-1-[(2-Hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-[(2H7)-2-propanyloxy]benzonitril [German] [ACD/IUPAC Name]
5-(3-{(1S)-1-[(2-Hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-[(2H7)-2-propanyloxy]benzonitrile [ACD/IUPAC Name]
5-(3-{(1S)-1-[(2-Hydroxyéthyl)amino]-2,3-dihydro-1H-indén-4-yl}-1,2,4-oxadiazol-5-yl)-2-[(2H7)-2-propanyloxy]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[[1-(methyl-d3)ethyl-1,2,2,2-d4]oxy]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.9±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.11
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 35.74
ACD/KOC (pH 7.4): 243.56
Polar Surface Area: 104 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 309.2±5.0 cm3

Click to predict properties on the Chemicalize site


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