ChemSpider 2D Image | Ethyl 4-{5-[7-butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-furyl}benzoate | C28H26N4O5S

Ethyl 4-{5-[7-butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-furyl}benzoate

  • Molecular FormulaC28H26N4O5S
  • Average mass530.595 Da
  • Monoisotopic mass530.162415 Da
  • ChemSpider ID10014329

More details:

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

4-{5-[7-Butyryl-3-(méthylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]-2-furyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[6,7-dihydro-3-(methylthio)-7-(1-oxobutyl)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-furanyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-{5-[7-butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-furyl}benzoate [ACD/IUPAC Name]
Ethyl-4-{5-[7-butyryl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-furyl}benzoat [German] [ACD/IUPAC Name]
4-[5-(7-Butyryl-3-methylsulfanyl-6,7-dihydro-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-6-yl)-furan-2-yl]-benzoic acid ethyl ester
ethyl 4-{5-[7-butanoyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]furan-2-yl}benzoate

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

AN-655/40856061 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 800.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 437.6±37.1 °C
Index of Refraction: 1.667
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7303.29
ACD/KOC (pH 5.5): 20280.53
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7304.37
ACD/KOC (pH 7.4): 20283.49
Polar Surface Area: 133 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 381.3±5.0 cm3

Click to predict properties on the Chemicalize site


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