ChemSpider 2D Image | (8beta)-N,N-Diethyl-6-(2-phenylethyl)-9,10-didehydroergoline-8-carboxamide | C27H31N3O

(8β)-N,N-Diethyl-6-(2-phenylethyl)-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC27H31N3O
  • Average mass413.555 Da
  • Monoisotopic mass413.246704 Da
  • ChemSpider ID23120272

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8β)-N,N-Diethyl-6-(2-phenylethyl)-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N,N-Diethyl-6-(2-phenylethyl)-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N,N-Diéthyl-6-(2-phényléthyl)-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
Ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-6-(2-phenylethyl)-, (8β)- [ACD/Index Name]
7-Phenethyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid diethylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.9±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 126.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 24.82
ACD/KOC (pH 5.5): 101.91
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 931.73
ACD/KOC (pH 7.4): 3826.06
Polar Surface Area: 39 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 340.9±5.0 cm3

Click to predict properties on the Chemicalize site


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