ChemSpider 2D Image | N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide | C30H39N3O7

N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide

  • Molecular FormulaC30H39N3O7
  • Average mass553.647 Da
  • Monoisotopic mass553.278809 Da
  • ChemSpider ID29404404

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2H-Pyran-4-carboxamide, N-[(2R,3S)-2-[[(1,3-benzodioxol-5-ylmethyl)methylamino]methyl]-3,4,5,6-tetrahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-6-oxo-2H-1,5-benzoxazocin-10-yl]tetrahydro- [ACD/Index Name]
N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide
N-{(2R,3S)-2-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}tetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
N-{(2R,3S)-2-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}tetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-{(2R,3S)-2-{[(1,3-Benzodioxol-5-ylméthyl)(méthyl)amino]méthyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-méthyl-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-10-yl}tétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.3±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 148.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 10.57
ACD/KOC (pH 7.4): 142.24
Polar Surface Area: 110 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 439.8±3.0 cm3

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