ChemSpider 2D Image | 3-(2-Isopropyl-1H-imidazol-1-yl)-1-[1-(methoxyacetyl)-5-(tetrahydro-2H-pyran-4-yl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-1-propanone | C29H43N5O4

3-(2-Isopropyl-1H-imidazol-1-yl)-1-[1-(methoxyacetyl)-5-(tetrahydro-2H-pyran-4-yl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-1-propanone

  • Molecular FormulaC29H43N5O4
  • Average mass525.683 Da
  • Monoisotopic mass525.331482 Da
  • ChemSpider ID77198025

More details:

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

1-Propanone, 3-[2-(1-methylethyl)-1H-imidazol-1-yl]-1-[1,2,3,4,5,6,7,9-octahydro-1-(2-methoxyacetyl)-5-(tetrahydro-2H-pyran-4-yl)-8H-1,5,8-benzotriazacycloundecin-8-yl]- [ACD/Index Name]
3-(2-Isopropyl-1H-imidazol-1-yl)-1-[1-(2-méthoxyacétyl)-5-(tétrahydro-2H-pyran-4-yl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl]-1-propanone [French] [ACD/IUPAC Name]
3-(2-Isopropyl-1H-imidazol-1-yl)-1-[1-(methoxyacetyl)-5-(tetrahydro-2H-pyran-4-yl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-1-propanon [German] [ACD/IUPAC Name]
3-(2-Isopropyl-1H-imidazol-1-yl)-1-[1-(methoxyacetyl)-5-(tetrahydro-2H-pyran-4-yl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-1-propanone [ACD/IUPAC 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: 753.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 409.6±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 148.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 11.77
ACD/KOC (pH 7.4): 94.38
Polar Surface Area: 80 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 437.5±7.0 cm3

Click to predict properties on the Chemicalize site


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