ChemSpider 2D Image | N-Benzyl-2,2-difluoro-3-[(9S,12S)-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-3-oxopropanamide | C27H30F2N4O6

N-Benzyl-2,2-difluoro-3-[(9S,12S)-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-3-oxopropanamide

  • Molecular FormulaC27H30F2N4O6
  • Average mass544.547 Da
  • Monoisotopic mass544.213318 Da
  • ChemSpider ID8112886
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

158268-42-9 [RN]
2-Oxa-5,8,11-triazabicyclo[12.2.2]octadeca-14,16,17-triene-12-propanamide, α,α-difluoro-9-(1-methylethyl)-β,4,7,10-tetraoxo-N-(phenylmethyl)-, [9S-(9R*,12R*)]-
2-Oxa-5,8,11-triazabicyclo[12.2.2]octadeca-14,16,17-triene-12-propanamide, α,α-difluoro-9-(1-methylethyl)-β,4,7,10-tetraoxo-N-(phenylmethyl)-, (9S,12S)- [ACD/Index Name]
N-Benzyl-2,2-difluor-3-[(9S,12S)-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-3-oxopropanamid [German] [ACD/IUPAC Name]
N-Benzyl-2,2-difluoro-3-[(9S,12S)-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-3-oxopropanamide [ACD/IUPAC Name]
N-Benzyl-2,2-difluoro-3-[(9S,12S)-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadéca-1(16),14,17-trién-12-yl]-3-oxopropanamide [French] [ACD/IUPAC Name]
N-benzyl-2,2-difluoro-3-oxo-3-[(9S,12S)-4,7,10-trioxo-9-(propan-2-yl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]propanamide
MDL-104168
N-Benzyl-2,2-difluoro-3-((9S,12S)-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triaza-bicyclo[12.2.2]octadeca-1(17),14(18),15-trien-12-yl)-3-oxo-propionamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 902.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 499.5±34.3 °C
Index of Refraction: 1.521
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.39
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.39
Polar Surface Area: 143 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 440.8±3.0 cm3

Click to predict properties on the Chemicalize site






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