ChemSpider 2D Image | trans-N-[(2S)-1-Anilino-1-oxo-3-(3-pyridinyl)-2-propanyl]-4-ethoxy-1-(sulfanylmethyl)cyclohexanecarboxamide | C24H31N3O3S

trans-N-[(2S)-1-Anilino-1-oxo-3-(3-pyridinyl)-2-propanyl]-4-ethoxy-1-(sulfanylmethyl)cyclohexanecarboxamide

  • Molecular FormulaC24H31N3O3S
  • Average mass441.586 Da
  • Monoisotopic mass441.208618 Da
  • ChemSpider ID23153769

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-Pyridinepropanamide, α-[[[trans-4-ethoxy-1-(mercaptomethyl)cyclohexyl]carbonyl]amino]-N-phenyl-, (αS)- [ACD/Index Name]
trans-4-ethoxy-N-[(2S)-1-oxo-1-(phenylamino)-3-(pyridin-3-yl)propan-2-yl]-1-(sulfanylmethyl)cyclohexanecarboxamide
trans-N-[(2S)-1-Anilino-1-oxo-3-(3-pyridinyl)-2-propanyl]-4-ethoxy-1-(sulfanylmethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
trans-N-[(2S)-1-Anilino-1-oxo-3-(3-pyridinyl)-2-propanyl]-4-ethoxy-1-(sulfanylmethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
trans-N-[(2S)-1-Anilino-1-oxo-3-(3-pyridinyl)-2-propanyl]-4-éthoxy-1-(sulfanylméthyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid ((S)-1-phenylcarbamoyl-2-pyridin-3-yl-ethyl)-amide
CHEMBL60163

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

Density: 1.2±0.1 g/cm3
Boiling Point: 722.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.7±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 75.13
ACD/KOC (pH 5.5): 705.50
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.86
ACD/KOC (pH 7.4): 937.73
Polar Surface Area: 119 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 366.8±5.0 cm3

Click to predict properties on the Chemicalize site


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