ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepane-1-carbothioamide | C22H27ClN6O4S

N-(4-Chloro-2,5-dimethoxyphenyl)-4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepane-1-carbothioamide

  • Molecular FormulaC22H27ClN6O4S
  • Average mass507.006 Da
  • Monoisotopic mass506.150299 Da
  • ChemSpider ID2985177

More details:

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

1H-1,4-Diazepine-1-carbothioamide, N-(4-chloro-2,5-dimethoxyphenyl)-4-[[5-(3,5-dimethyl-4-isoxazolyl)-1,2,4-oxadiazol-3-yl]methyl]hexahydro- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-1-carbothioamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepane-1-carbothioamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-4-{[5-(3,5-diméthyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]méthyl}-1,4-diazépane-1-carbothioamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 657.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.6±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.68
ACD/KOC (pH 5.5): 1475.70
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 191.07
ACD/KOC (pH 7.4): 1494.37
Polar Surface Area: 134 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 374.1±3.0 cm3

Click to predict properties on the Chemicalize site


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