ChemSpider 2D Image | 3-(3-{[5-(2,3-Dimethyl-6-quinoxalinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-7-(5-methyl-1,2-oxazol-3-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine | C30H33N7OS

3-(3-{[5-(2,3-Dimethyl-6-quinoxalinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-7-(5-methyl-1,2-oxazol-3-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine

  • Molecular FormulaC30H33N7OS
  • Average mass539.694 Da
  • Monoisotopic mass539.246704 Da
  • ChemSpider ID23289751

More details:

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

1H-3-Benzazepine, 3-[3-[[5-(2,3-dimethyl-6-quinoxalinyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]propyl]-2,3,4,5-tetrahydro-7-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
3-(3-{[5-(2,3-Dimethyl-6-chinoxalinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-7-(5-methyl-1,2-oxazol-3-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin [German] [ACD/IUPAC Name]
3-(3-{[5-(2,3-Dimethyl-6-quinoxalinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-7-(5-methyl-1,2-oxazol-3-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine [ACD/IUPAC Name]
3-(3-{[5-(2,3-Diméthyl-6-quinoxalinyl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-7-(5-méthyl-1,2-oxazol-3-yl)-2,3,4,5-tétrahydro-1H-3-benzazépine [French] [ACD/IUPAC Name]
3-(3-{[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-7-(5-methyl-1,2-oxazol-3-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine
3-(3-{[5-(2,3-dimethyl-6-quinoxalinyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}propyl)-7-(5-methyl-3-isoxazolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 767.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 417.9±35.7 °C
Index of Refraction: 1.701
Molar Refractivity: 157.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 12.38
ACD/KOC (pH 5.5): 33.75
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 469.12
ACD/KOC (pH 7.4): 1279.10
Polar Surface Area: 111 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 406.3±7.0 cm3

Click to predict properties on the Chemicalize site


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