ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl]urea | C35H37N5O7

1-(1,3-Benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl]urea

  • Molecular FormulaC35H37N5O7
  • Average mass639.698 Da
  • Monoisotopic mass639.269287 Da
  • ChemSpider ID98650067

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(1,3-Benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl]harnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl]urea [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxy-2-propanyl]-3-méthyl-2-{[méthyl(1-naphtylcarbamoyl)amino]méthyl}-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-8-yl]urée [French] [ACD/IUPAC Name]
Urea, N-1,3-benzodioxol-5-yl-N'-[(2R,3R)-3,4,5,6-tetrahydro-5-[(1S)-2-hydroxy-1-methylethyl]-3-methyl-2-[[methyl[(1-naphthalenylamino)carbonyl]amino]methyl]-6-oxo-2H-1,5-benzoxazocin-8-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 812.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 445.3±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 178.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.99
ACD/KOC (pH 5.5): 1988.36
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.01
ACD/KOC (pH 7.4): 1988.44
Polar Surface Area: 142 Å2
Polarizability: 70.6±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 468.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement