ChemSpider 2D Image | CE-326597 | C37H34N6O2

CE-326597

  • Molecular FormulaC37H34N6O2
  • Average mass594.705 Da
  • Monoisotopic mass594.274353 Da
  • ChemSpider ID26362286

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1FGZ6L9SF2
6H-[1,2,4]Triazolo[4,3-a][1,5]benzodiazepine-6-acetamide, 4,5-dihydro-4-(1H-indol-3-ylmethyl)-N-(1-methylethyl)-5-oxo-1-phenyl-N-(phenylmethyl)-, (4S)- [ACD/Index Name]
870615-40-0 [RN]
CE-326597
N-Benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]-N-isopropylacetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]-N-isopropylacetamide [ACD/IUPAC Name]
N-Benzyl-2-[(4S)-4-(1H-indol-3-ylméthyl)-5-oxo-1-phényl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazépin-6-yl]-N-isopropylacétamide [French] [ACD/IUPAC Name]
compound 4a [PMID: 20851601]
N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
UNII:1FGZ6L9SF2
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 893.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.9±3.0 kJ/mol
Flash Point: 494.3±37.1 °C
Index of Refraction: 1.686
Molar Refractivity: 177.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8799.86
ACD/KOC (pH 5.5): 23175.56
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8800.96
ACD/KOC (pH 7.4): 23178.49
Polar Surface Area: 87 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 466.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement