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Search term: LCMULRGEZDKTHJ-MSOLQXFVSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-[(3S,4R)-6-Cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-1,3-benzodioxole-5-carboxamide | C20H18N2O5

N-[(3S,4R)-6-Cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC20H18N2O5
  • Average mass366.367 Da
  • Monoisotopic mass366.121582 Da
  • ChemSpider ID23334825

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[(3S,4R)-6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]- [ACD/Index Name]
N-[(3S,4R)-6-Cyan-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[(3S,4R)-6-Cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[(3S,4R)-6-Cyano-3-hydroxy-2,2-diméthyl-3,4-dihydro-2H-chromén-4-yl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
CHEMBL454166
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454166/
N-((3S,4R)-6-cyano-3-hydroxy-2,2-dimethylchroman-4-yl)benzo[d][1,3]dioxole-5-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 288.9±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.74
ACD/KOC (pH 5.5): 272.66
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.74
ACD/KOC (pH 7.4): 272.66
Polar Surface Area: 101 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 257.1±5.0 cm3

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