ChemSpider 2D Image | (3S)-15-Chloro-3-isobutyl-7-(2-naphthylacetyl)-3,4,7,8,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecine-5,13(2H,6H)-dione | C31H36ClN3O4

(3S)-15-Chloro-3-isobutyl-7-(2-naphthylacetyl)-3,4,7,8,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecine-5,13(2H,6H)-dione

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID80817504

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-15-Chlor-3-isobutyl-7-(2-naphthylacetyl)-3,4,7,8,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecin-5,13(2H,6H)-dion [German] [ACD/IUPAC Name]
(3S)-15-Chloro-3-isobutyl-7-(2-naphthylacetyl)-3,4,7,8,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecine-5,13(2H,6H)-dione [ACD/IUPAC Name]
(3S)-15-Chloro-3-isobutyl-7-[2-(2-naphtyl)acétyl]-3,4,7,8,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadécine-5,13(2H,6H)-dione [French] [ACD/IUPAC Name]
1,4,7,12-Benzoxatriazacyclopentadecine-5,13(2H,6H)-dione, 15-chloro-3,4,7,8,9,10,11,12-octahydro-3-(2-methylpropyl)-7-[2-(2-naphthalenyl)acetyl]-, (3S)- [ACD/Index 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: 846.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 465.8±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 153.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3725.92
ACD/KOC (pH 5.5): 12528.03
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3725.92
ACD/KOC (pH 7.4): 12528.04
Polar Surface Area: 88 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 472.1±3.0 cm3

Click to predict properties on the Chemicalize site


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