ChemSpider 2D Image | 1-({(4R,5S)-8-(2-Fluorophenyl)-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl}methyl)-3-(3-methoxyphenyl)-1-methylurea | C29H34FN3O6S

1-({(4R,5S)-8-(2-Fluorophenyl)-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl}methyl)-3-(3-methoxyphenyl)-1-methylurea

  • Molecular FormulaC29H34FN3O6S
  • Average mass571.660 Da
  • Monoisotopic mass571.215210 Da
  • ChemSpider ID29406357

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-({(4R,5S)-8-(2-Fluorophenyl)-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl}methyl)-3-(3-methoxyphenyl)-1-methylurea [ACD/IUPAC Name]
1-({(4R,5S)-8-(2-Fluorophényl)-2-[(2S)-1-hydroxy-2-propanyl]-4-méthyl-1,1-dioxydo-2,3,4,5-tétrahydro-6,1,2-benzoxathiazocin-5-yl}méthyl)-3-(3-méthoxyphényl)-1-méthylurée [French] [ACD/IUPAC Name]
1-({(4R,5S)-8-(2-Fluorphenyl)-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl}methyl)-3-(3-methoxyphenyl)-1-methylharnstoff [German] [ACD/IUPAC Name]
Urea, N-[[(4R,5S)-8-(2-fluorophenyl)-2,3,4,5-tetrahydro-2-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,1-dioxido-6,1,2-benzoxathiazocin-5-yl]methyl]-N'-(3-methoxyphenyl)-N-methyl- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 150.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7250.09
ACD/KOC (pH 5.5): 20175.50
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7250.08
ACD/KOC (pH 7.4): 20175.48
Polar Surface Area: 117 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 445.8±3.0 cm3

Click to predict properties on the Chemicalize site


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