ChemSpider 2D Image | 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]-2,5-dimethyl-3-pyrazolecarboxamide | C35H41N5O5

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]-2,5-dimethyl-3-pyrazolecarboxamide

  • Molecular FormulaC35H41N5O5
  • Average mass611.731 Da
  • Monoisotopic mass611.310791 Da
  • ChemSpider ID34231803
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1H-Pyrazole-5-carboxamide, 1,3-dimethyl-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]-1,3-dimethyl-1H-pyrazol-5-carboxamid [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]-1,3-dimethyl-1H-pyrazole-5-carboxamide [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]-1,3-diméthyl-1H-pyrazole-5-carboxamide [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]-2,5-dimethyl-3-pyrazolecarboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.3±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 173.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 20.27
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 144.29
ACD/KOC (pH 7.4): 922.66
Polar Surface Area: 109 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 494.5±7.0 cm3

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