ChemSpider 2D Image | N-(4-{2-[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]acetamide | C32H44N4O4

N-(4-{2-[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

  • Molecular FormulaC32H44N4O4
  • Average mass548.716 Da
  • Monoisotopic mass548.336243 Da
  • ChemSpider ID22864894

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Pyrazole-1-acetamide, N-[[4-[2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy]-3-methoxyphenyl]methyl]-N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-3,5-dimethyl- [ACD/Index Name]
N-(4-{2-[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-{2-[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]acetamide [ACD/IUPAC Name]
N-(4-{2-[(1R,5S)-6,6-Diméthylbicyclo[3.1.1]hept-2-én-2-yl]éthoxy}-3-méthoxybenzyl)-2-(3,5-diméthyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azépanyl]acétamide [French] [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: 739.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 400.9±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 155.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3106.02
ACD/KOC (pH 5.5): 10993.84
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3110.13
ACD/KOC (pH 7.4): 11008.38
Polar Surface Area: 86 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 443.9±7.0 cm3

Click to predict properties on the Chemicalize site


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