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Search term: LMYRBYPKJWRLSB-SJORKVTESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(4-oxo-1,4-dihydro-2-quinazolinyl)amino]-6-chromanecarbonitrile | C20H18N4O3

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(4-oxo-1,4-dihydro-2-quinazolinyl)amino]-6-chromanecarbonitrile

  • Molecular FormulaC20H18N4O3
  • Average mass362.382 Da
  • Monoisotopic mass362.137878 Da
  • ChemSpider ID23334993

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(4-oxo-1,4-dihydro-2-chinazolinyl)amino]-6-chromancarbonitril [German] [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(4-oxo-1,4-dihydro-2-quinazolinyl)amino]-6-chromanecarbonitrile [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-diméthyl-4-[(4-oxo-1,4-dihydro-2-quinazolinyl)amino]-6-chromanecarbonitrile [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-carbonitrile, 4-[(1,4-dihydro-4-oxo-2-quinazolinyl)amino]-3,4-dihydro-3-hydroxy-2,2-dimethyl-, (3S,4R)- [ACD/Index Name]
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(4-oxo-1,4-dihydroquinazolin-2-ylamino)-chroman-6-carbonitrile
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(4-oxo-1,4-dihydroquinazolin-2-yl)amino]-3,4-dihydro-2H-chromene-6-carbonitrile
CHEMBL516977
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516977/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 297.0±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.66
ACD/KOC (pH 5.5): 345.04
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.67
ACD/KOC (pH 7.4): 345.28
Polar Surface Area: 107 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 256.0±7.0 cm3

Click to predict properties on the Chemicalize site


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