ChemSpider 2D Image | 2-Chloro-N-{3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-1,1-dioxido-2,3,4,5-tetrahydro-1,2-benzothiazepin-5-yl]phenyl}acetamide | C28H40ClN3O4S

2-Chloro-N-{3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-1,1-dioxido-2,3,4,5-tetrahydro-1,2-benzothiazepin-5-yl]phenyl}acetamide

  • Molecular FormulaC28H40ClN3O4S
  • Average mass550.153 Da
  • Monoisotopic mass549.242798 Da
  • ChemSpider ID23204548

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Chlor-N-{3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-1,1-dioxido-2,3,4,5-tetrahydro-1,2-benzothiazepin-5-yl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-{3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-1,1-dioxido-2,3,4,5-tetrahydro-1,2-benzothiazepin-5-yl]phenyl}acetamide [ACD/IUPAC Name]
2-Chloro-N-{3-[(4R,5R)-3,3-dibutyl-7-(diméthylamino)-4-hydroxy-2-méthyl-1,1-dioxydo-2,3,4,5-tétrahydro-1,2-benzothiazépin-5-yl]phényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-2-methyl-1,1-dioxido-1,2-benzothiazepin-5-yl]phenyl]- [ACD/Index Name]
2-Chloro-N-[3-((8R,9R)-7,7-dibutyl-2-dimethylamino-8-hydroxy-6-methyl-5,5-dioxo-6,7,8,9-tetrahydro-5H-5λ*6*-thia-6-aza-benzocyclohepten-9-yl)-phenyl]-acetamide
CHEMBL124239

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 150.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10888.31
ACD/KOC (pH 5.5): 26991.60
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10889.74
ACD/KOC (pH 7.4): 26995.13
Polar Surface Area: 98 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 454.9±3.0 cm3

Click to predict properties on the Chemicalize site


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