ChemSpider 2D Image | 1-(4-{5-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-2-methoxyphenyl}-1-piperazinyl)-2-ethyl-1-butanone | C28H39N3O6S

1-(4-{5-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-2-methoxyphenyl}-1-piperazinyl)-2-ethyl-1-butanone

  • Molecular FormulaC28H39N3O6S
  • Average mass545.691 Da
  • Monoisotopic mass545.255981 Da
  • ChemSpider ID22736564

More details:

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

1-(4-{5-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)sulfonyl]-2-methoxyphenyl}-1-piperazinyl)-2-ethyl-1-butanon [German] [ACD/IUPAC Name]
1-(4-{5-[(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)sulfonyl]-2-méthoxyphényl}-1-pipérazinyl)-2-éthyl-1-butanone [French] [ACD/IUPAC Name]
1-(4-{5-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-2-methoxyphenyl}-1-piperazinyl)-2-ethyl-1-butanone [ACD/IUPAC Name]
1-Butanone, 1-[4-[5-[(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)sulfonyl]-2-methoxyphenyl]-1-piperazinyl]-2-ethyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 732.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 396.8±35.7 °C
Index of Refraction: 1.572
Molar Refractivity: 147.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 503.33
ACD/KOC (pH 5.5): 2989.39
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 503.34
ACD/KOC (pH 7.4): 2989.49
Polar Surface Area: 97 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 447.6±3.0 cm3

Click to predict properties on the Chemicalize site


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