ChemSpider 2D Image | 1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2,3,4-trimethoxyphenyl)-1-propanone | C32H45N3O6

1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2,3,4-trimethoxyphenyl)-1-propanone

  • Molecular FormulaC32H45N3O6
  • Average mass567.716 Da
  • Monoisotopic mass567.330811 Da
  • ChemSpider ID77204951

More details:

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

1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2,3,4-trimethoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2,3,4-trimethoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-[1-Acétyl-5-(tétrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododécin-9(2H)-yl]-3-(2,3,4-triméthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[1-acetyl-1,3,4,5,6,7,8,10-octahydro-5-(tetrahydro-2H-pyran-4-yl)-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2,3,4-trimethoxyphenyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 755.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 410.7±32.9 °C
Index of Refraction: 1.546
Molar Refractivity: 157.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 7.60
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 61.54
ACD/KOC (pH 7.4): 371.09
Polar Surface Area: 81 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 498.7±3.0 cm3

Click to predict properties on the Chemicalize site


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