ChemSpider 2D Image | 4-[(6R)-7-Butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl butyrate | C27H30N4O5S

4-[(6R)-7-Butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl butyrate

  • Molecular FormulaC27H30N4O5S
  • Average mass522.616 Da
  • Monoisotopic mass522.193665 Da
  • ChemSpider ID4913151

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(6R)-7-Butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl butyrate [ACD/IUPAC Name]
4-[(6R)-7-Butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, 4-[(6R)-6,7-dihydro-3-(methylthio)-7-(1-oxobutyl)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl ester [ACD/Index Name]
Butyrate de 4-[(6R)-7-butyryl-3-(méthylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]-2-éthoxyphényle [French] [ACD/IUPAC Name]

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

ZINC00684703 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 744.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.1±35.7 °C
Index of Refraction: 1.630
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3257.30
ACD/KOC (pH 5.5): 11378.30
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3257.82
ACD/KOC (pH 7.4): 11380.13
Polar Surface Area: 129 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 394.6±5.0 cm3

Click to predict properties on the Chemicalize site


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