ChemSpider 2D Image | N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide | C28H38N2O7S

N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide

  • Molecular FormulaC28H38N2O7S
  • Average mass546.675 Da
  • Monoisotopic mass546.239990 Da
  • ChemSpider ID28659081

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2H-Pyran-4-carboxamide, tetrahydro-N-methyl-N-[[(4R,5S)-2,3,4,5-tetrahydro-2-[(1R)-2-hydroxy-1-methylethyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxido-6,1,2-benzoxathiazocin-5-yl]methyl]- [ACD/Index Name]
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
N-{[(4R,5S)-2-[(2R)-1-Hydroxy-2-propanyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
N-{[(4R,5S)-2-[(2R)-1-Hydroxy-2-propanyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-{[(4R,5S)-2-[(2R)-1-Hydroxy-2-propanyl]-8-(3-méthoxyphényl)-4-méthyl-1,1-dioxydo-2,3,4,5-tétrahydro-6,1,2-benzoxathiazocin-5-yl]méthyl}-N-méthyltétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 724.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 392.1±35.7 °C
Index of Refraction: 1.560
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.56
ACD/KOC (pH 5.5): 1036.27
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.56
ACD/KOC (pH 7.4): 1036.27
Polar Surface Area: 114 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 447.8±3.0 cm3

Click to predict properties on the Chemicalize site


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