ChemSpider 2D Image | 3-{7-(5-Chloro-3-pyridinyl)-2-(hexahydro-4H-furo[3,4-b][1,4]oxazin-4-yl)-1-[(trans-4-methylcyclohexyl)methyl]-1H-benzimidazol-5-yl}-1,2,4-oxadiazol-5(4H)-one | C28H31ClN6O4

3-{7-(5-Chloro-3-pyridinyl)-2-(hexahydro-4H-furo[3,4-b][1,4]oxazin-4-yl)-1-[(trans-4-methylcyclohexyl)methyl]-1H-benzimidazol-5-yl}-1,2,4-oxadiazol-5(4H)-one

  • Molecular FormulaC28H31ClN6O4
  • Average mass551.036 Da
  • Monoisotopic mass550.209534 Da
  • ChemSpider ID58895724

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1,2,4-Oxadiazol-5(4H)-one, 3-[7-(5-chloro-3-pyridinyl)-2-(hexahydro-4H-furo[3,4-b]-1,4-oxazin-4-yl)-1-[(trans-4-methylcyclohexyl)methyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
3-{7-(5-Chlor-3-pyridinyl)-2-(hexahydro-4H-furo[3,4-b][1,4]oxazin-4-yl)-1-[(trans-4-methylcyclohexyl)methyl]-1H-benzimidazol-5-yl}-1,2,4-oxadiazol-5(4H)-on [German] [ACD/IUPAC Name]
3-{7-(5-Chloro-3-pyridinyl)-2-(hexahydro-4H-furo[3,4-b][1,4]oxazin-4-yl)-1-[(trans-4-methylcyclohexyl)methyl]-1H-benzimidazol-5-yl}-1,2,4-oxadiazol-5(4H)-one [ACD/IUPAC Name]
3-{7-(5-Chloro-3-pyridinyl)-2-(hexahydro-4H-furo[3,4-b][1,4]oxazin-4-yl)-1-[(trans-4-méthylcyclohexyl)méthyl]-1H-benzimidazol-5-yl}-1,2,4-oxadiazol-5(4H)-one [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.759
Molar Refractivity: 143.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 233.74
ACD/KOC (pH 5.5): 1291.32
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 22.59
ACD/KOC (pH 7.4): 124.81
Polar Surface Area: 103 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 348.6±7.0 cm3

Click to predict properties on the Chemicalize site


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