ChemSpider 2D Image | N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide | C29H45N3O5

N-[(2R,3S)-2-[[cyclohexylmethyl(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 FormulaC29H45N3O5
  • Average mass515.685 Da
  • Monoisotopic mass515.335938 Da
  • ChemSpider ID29400121

  • 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-[[(cyclohexylmethyl)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-[[cyclohexylmethyl(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-{[(Cyclohexylmethyl)(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-{[(Cyclohexylmethyl)(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-{[(Cyclohexylméthyl)(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: 1.1±0.1 g/cm3
Boiling Point: 714.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.8±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 144.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.63
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 13.44
ACD/KOC (pH 7.4): 101.99
Polar Surface Area: 91 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 450.4±3.0 cm3

Click to predict properties on the Chemicalize site


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