ChemSpider 2D Image | (2S,6'R)-7-Chloro-4,6-dimethoxy-4'-{[3-(2-methoxyethyl)-4-oxo-3,4-dihydro-6-quinazolinyl]amino}-6'-methyl-2'H,3H-spiro[1-benzofuran-2,1'-cyclohex[3]ene]-2',3-dione | C27H26ClN3O7

(2S,6'R)-7-Chloro-4,6-dimethoxy-4'-{[3-(2-methoxyethyl)-4-oxo-3,4-dihydro-6-quinazolinyl]amino}-6'-methyl-2'H,3H-spiro[1-benzofuran-2,1'-cyclohex[3]ene]-2',3-dione

  • Molecular FormulaC27H26ClN3O7
  • Average mass539.964 Da
  • Monoisotopic mass539.145935 Da
  • ChemSpider ID58173341

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6'R)-7-Chloro-4,6-dimethoxy-4'-{[3-(2-methoxyethyl)-4-oxo-3,4-dihydro-6-quinazolinyl]amino}-6'-methyl-2'H,3H-spiro[1-benzofuran-2,1'-cyclohex[3]ene]-2',3-dione [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'-cyclohex[3]ene]-2',3-dione, 7-chloro-4'-[[3,4-dihydro-3-(2-methoxyethyl)-4-oxo-6-quinazolinyl]amino]-4,6-dimethoxy-6'-methyl-, (2S,6'R)- [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: 771.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 420.1±35.7 °C
Index of Refraction: 1.654
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.01
ACD/KOC (pH 5.5): 1071.32
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.02
ACD/KOC (pH 7.4): 1071.35
Polar Surface Area: 116 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 373.2±7.0 cm3

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