ChemSpider 2D Image | (1R,8S)-4-{[(4-Chlorophenyl)carbamoyl]amino}-11-methyl-5-thia-11-azatricyclo[6.2.1.0~2,6~]undeca-2(6),3-diene-3-carboxamide | C18H19ClN4O2S

(1R,8S)-4-{[(4-Chlorophenyl)carbamoyl]amino}-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide

  • Molecular FormulaC18H19ClN4O2S
  • Average mass390.887 Da
  • Monoisotopic mass390.091736 Da
  • ChemSpider ID76714354

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,8S)-4-{[(4-Chlorophenyl)carbamoyl]amino}-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide [ACD/IUPAC Name]
(1R,8S)-4-{[(4-Chlorophényl)carbamoyl]amino}-11-méthyl-5-thia-11-azatricyclo[6.2.1.02,6]undéca-2(6),3-diène-3-carboxamide [French] [ACD/IUPAC Name]
(1R,8S)-4-{[(4-Chlorphenyl)carbamoyl]amino}-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-carboxamid [German] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophen-4,7-imine-3-carboxamide, 2-[[[(4-chlorophenyl)amino]carbonyl]amino]-5,6,7,8-tetrahydro-9-methyl-, (4R,7S)- [ACD/Index Name]
1979935-33-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 438.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.7±28.7 °C
Index of Refraction: 1.725
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.28
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 43.62
ACD/KOC (pH 7.4): 361.18
Polar Surface Area: 116 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 264.4±3.0 cm3

Click to predict properties on the Chemicalize site


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