ChemSpider 2D Image | N-[(2R,3R)-5-[(2S)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(4-phenoxybenzyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide | C35H38N4O5

N-[(2R,3R)-5-[(2S)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(4-phenoxybenzyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide

  • Molecular FormulaC35H38N4O5
  • Average mass594.700 Da
  • Monoisotopic mass594.284241 Da
  • ChemSpider ID31130017

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-Pyridinecarboxamide, N-[(2R,3R)-3,4,5,6-tetrahydro-5-[(1S)-2-hydroxy-1-methylethyl]-3-methyl-2-[[methyl[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2H-1,5-benzoxazocin-10-yl]- [ACD/Index Name]
N-[(2R,3R)-5-[(2S)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(4-phenoxybenzyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamid [German] [ACD/IUPAC Name]
N-[(2R,3R)-5-[(2S)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(4-phenoxybenzyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide [ACD/IUPAC Name]
N-[(2R,3R)-5-[(2S)-1-Hydroxy-2-propanyl]-3-méthyl-2-{[méthyl(4-phénoxybenzyl)amino]méthyl}-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide [French] [ACD/IUPAC Name]
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 703.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.2±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 169.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 25.25
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 195.87
ACD/KOC (pH 7.4): 1150.01
Polar Surface Area: 104 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 484.7±3.0 cm3

Click to predict properties on the Chemicalize site


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