ChemSpider 2D Image | 1-[3-(Benzylsulfanyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone | C27H22N4O5S

1-[3-(Benzylsulfanyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone

  • Molecular FormulaC27H22N4O5S
  • Average mass514.552 Da
  • Monoisotopic mass514.131104 Da
  • ChemSpider ID4671431

More details:

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

1-[3-(Benzylsulfanyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanon [German] [ACD/IUPAC Name]
1-[3-(Benzylsulfanyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone [ACD/IUPAC Name]
1-[3-(Benzylsulfanyl)-6-(7-méthoxy-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazépin-7(6H)-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[6-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(phenylmethyl)thio]-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
1-[3-Benzylsulfanyl-6-(7-methoxy-benzo[1,3]dioxol-5-yl)-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-7-yl]-ethanone
6-[7-acetyl-3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,3-benzodioxol-4-yl methyl ether
7-acetyl-3-(benzylthio)-6-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 802.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 439.1±37.1 °C
Index of Refraction: 1.721
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.58
ACD/KOC (pH 5.5): 3024.41
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.61
ACD/KOC (pH 7.4): 3024.55
Polar Surface Area: 121 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 346.4±5.0 cm3

Click to predict properties on the Chemicalize site


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