ChemSpider 2D Image | Ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5-dioxido-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-1-piperidinecarboxylate | C31H33N3O6S

Ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5-dioxido-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-1-piperidinecarboxylate

  • Molecular FormulaC31H33N3O6S
  • Average mass575.675 Da
  • Monoisotopic mass575.208984 Da
  • ChemSpider ID13138399

More details:






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

1-Piperidinecarboxylic acid, 4-[[[10-[(2,5-dimethylphenyl)methyl]-10,11-dihydro-5,5-dioxido-11-oxodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl]amino]-, ethyl ester [ACD/Index Name]
4-({[10-(2,5-Diméthylbenzyl)-11-oxo-5,5-dioxydo-10,11-dihydrodibenzo[b,f][1,4]thiazépin-8-yl]carbonyl}amino)-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5-dioxido-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-1-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-({[10-(2,5-dimethylbenzyl)-5,5-dioxido-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-1-piperidincarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 784.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 428.3±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 154.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.96
ACD/KOC (pH 5.5): 1701.05
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.96
ACD/KOC (pH 7.4): 1701.05
Polar Surface Area: 121 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

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