ChemSpider 2D Image | (2S,5S)-2-(4-Methoxybenzyl)-4,5-dimethyl-11-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione | C28H40N6O5

(2S,5S)-2-(4-Methoxybenzyl)-4,5-dimethyl-11-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione

  • Molecular FormulaC28H40N6O5
  • Average mass540.654 Da
  • Monoisotopic mass540.306030 Da
  • ChemSpider ID71344491

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,5S)-2-(4-Methoxybenzyl)-4,5-dimethyl-11-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,7,11-tetraazacyclopentadecan-3,6,15-trion [German] [ACD/IUPAC Name]
(2S,5S)-2-(4-Methoxybenzyl)-4,5-dimethyl-11-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione [ACD/IUPAC Name]
(2S,5S)-2-(4-Méthoxybenzyl)-4,5-diméthyl-11-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,7,11-tétraazacyclopentadécane-3,6,15-trione [French] [ACD/IUPAC Name]
1,4,7,11-Tetraazacyclopentadecane-3,6,15-trione, 2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[1-oxo-4-(1H-pyrazol-1-yl)butyl]-, (2S,5S)- [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: 860.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 474.4±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 149.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.64
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.52
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.54
Polar Surface Area: 126 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 436.6±7.0 cm3

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