ChemSpider 2D Image | (2S,5S)-2-(4-Methoxybenzyl)-4,5-dimethyl-11-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione | C31H38N6O5

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

  • Molecular FormulaC31H38N6O5
  • Average mass574.671 Da
  • Monoisotopic mass574.290344 Da
  • ChemSpider ID71342781

  • 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-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,7,11-tetraazacyclopentadecan-3,6,15-trion [German] [ACD/IUPAC Name]
(2S,5S)-2-(4-Methoxybenzyl)-4,5-dimethyl-11-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione [ACD/IUPAC Name]
(2S,5S)-2-(4-Méthoxybenzyl)-4,5-diméthyl-11-[3-(1H-pyrazol-4-yl)benzoyl]-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-[3-(1H-pyrazol-4-yl)benzoyl]-, (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: 942.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 523.9±34.3 °C
Index of Refraction: 1.559
Molar Refractivity: 157.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.35
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.85
ACD/KOC (pH 5.5): 178.77
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 178.96
Polar Surface Area: 137 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 485.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement