ChemSpider 2D Image | 4-{[(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-2',3-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[3]en]-4'-yl]amino}-N-(3-pyridinyl)butanamide | C25H26ClN3O6

4-{[(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-2',3-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[3]en]-4'-yl]amino}-N-(3-pyridinyl)butanamide

  • Molecular FormulaC25H26ClN3O6
  • Average mass499.943 Da
  • Monoisotopic mass499.151001 Da
  • ChemSpider ID60552807

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-{[(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-2',3-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[3]en]-4'-yl]amino}-N-(3-pyridinyl)butanamide [ACD/IUPAC Name]
Butanamide, 4-[[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2',3-dioxospiro[benzofuran-2(3H),1'-cyclohex[3]en]-4'-yl]amino]-N-3-pyridinyl- [ACD/Index 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: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 132.63
ACD/KOC (pH 5.5): 1083.41
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.51
ACD/KOC (pH 7.4): 1335.72
Polar Surface Area: 116 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 360.8±5.0 cm3

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