ChemSpider 2D Image | (4S,5R,6R,7S)-5,6-Bis[(2-methoxyethoxy)methoxy]-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one | C27H38N2O9

(4S,5R,6R,7S)-5,6-Bis[(2-methoxyethoxy)methoxy]-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

  • Molecular FormulaC27H38N2O9
  • Average mass534.599 Da
  • Monoisotopic mass534.257751 Da
  • ChemSpider ID8705761

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,5R,6R,7S)-5,6-Bis[(2-methoxyethoxy)methoxy]-4,7-bis(phenoxymethyl)-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4S,5R,6R,7S)-5,6-Bis[(2-methoxyethoxy)methoxy]-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one [ACD/IUPAC Name]
(4S,5R,6R,7S)-5,6-Bis[(2-méthoxyéthoxy)méthoxy]-4,7-bis(phénoxyméthyl)-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, hexahydro-5,6-bis[(2-methoxyethoxy)methoxy]-4,7-bis(phenoxymethyl)-, (4S,5R,6R,7S)- [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: 683.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.3±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.02
ACD/KOC (pH 5.5): 865.08
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.01
ACD/KOC (pH 7.4): 865.03
Polar Surface Area: 115 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 437.9±5.0 cm3

Click to predict properties on the Chemicalize site


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