ChemSpider 2D Image | 5-{3-[2-(1,3-Dihydroxy-2-propanyl)-5-methyl-1,2,3,4-tetrahydro-6-isoquinolinyl]-1,2,4-oxadiazol-5-yl}-2-isopropoxybenzonitrile | C25H28N4O4

5-{3-[2-(1,3-Dihydroxy-2-propanyl)-5-methyl-1,2,3,4-tetrahydro-6-isoquinolinyl]-1,2,4-oxadiazol-5-yl}-2-isopropoxybenzonitrile

  • Molecular FormulaC25H28N4O4
  • Average mass448.514 Da
  • Monoisotopic mass448.211060 Da
  • ChemSpider ID26616941

More details:

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

5-{3-[2-(1,3-Dihydroxy-2-propanyl)-5-methyl-1,2,3,4-tetrahydro-6-isochinolinyl]-1,2,4-oxadiazol-5-yl}-2-isopropoxybenzonitril [German] [ACD/IUPAC Name]
5-{3-[2-(1,3-Dihydroxy-2-propanyl)-5-méthyl-1,2,3,4-tétrahydro-6-isoquinoléinyl]-1,2,4-oxadiazol-5-yl}-2-isopropoxybenzonitrile [French] [ACD/IUPAC Name]
5-{3-[2-(1,3-Dihydroxy-2-propanyl)-5-methyl-1,2,3,4-tetrahydro-6-isoquinolinyl]-1,2,4-oxadiazol-5-yl}-2-isopropoxybenzonitrile [ACD/IUPAC Name]
Benzonitrile, 2-(1-methylethoxy)-5-[3-[1,2,3,4-tetrahydro-2-[2-hydroxy-1-(hydroxymethyl)ethyl]-5-methyl-6-isoquinolinyl]-1,2,4-oxadiazol-5-yl]- [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: 702.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.5±35.7 °C
Index of Refraction: 1.642
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 27.23
ACD/KOC (pH 5.5): 156.50
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 451.01
ACD/KOC (pH 7.4): 2592.28
Polar Surface Area: 116 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 337.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement