ChemSpider 2D Image | Ethyl {[12-(2-ethoxy-2-oxoethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-9-yl]sulfanyl}acetate | C26H30N4O5S

Ethyl {[12-(2-ethoxy-2-oxoethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-9-yl]sulfanyl}acetate

  • Molecular FormulaC26H30N4O5S
  • Average mass510.605 Da
  • Monoisotopic mass510.193695 Da
  • ChemSpider ID1062463

More details:

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

Ethyl {[12-(2-ethoxy-2-oxoethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-9-yl]sulfanyl}acetate [ACD/IUPAC Name]
Spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6(12H),1'-cyclohexane]-12-acetic acid, 9-[(2-ethoxy-2-oxoethyl)thio]-5,7-dihydro-7-oxo-, ethyl ester [ACD/Index Name]
827002-87-9 [RN]
ethyl {[12-(2-ethoxy-2-oxoethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-9-yl]thio}acetate
ethyl 2-((12-(2-ethoxy-2-oxoethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-9-yl)thio)acetate

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

ZINC01077910 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 722.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±3.0 kJ/mol
    Flash Point: 390.5±35.7 °C
    Index of Refraction: 1.681
    Molar Refractivity: 137.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 6.11
    ACD/BCF (pH 5.5): 25947.41
    ACD/KOC (pH 5.5): 50256.57
    ACD/LogD (pH 7.4): 6.11
    ACD/BCF (pH 7.4): 25947.52
    ACD/KOC (pH 7.4): 50256.79
    Polar Surface Area: 129 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 362.0±7.0 cm3

    Click to predict properties on the Chemicalize site


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