ChemSpider 2D Image | (4R)-4-Methyl-5-({[2-(trifluoromethyl)-4-quinazolinyl]sulfanyl}acetyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | C21H17F3N4O2S

(4R)-4-Methyl-5-({[2-(trifluoromethyl)-4-quinazolinyl]sulfanyl}acetyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

  • Molecular FormulaC21H17F3N4O2S
  • Average mass446.445 Da
  • Monoisotopic mass446.102417 Da
  • ChemSpider ID62627787

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-Methyl-5-({[2-(trifluormethyl)-4-chinazolinyl]sulfanyl}acetyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-on [German] [ACD/IUPAC Name]
(4R)-4-Methyl-5-({[2-(trifluoromethyl)-4-quinazolinyl]sulfanyl}acetyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one [ACD/IUPAC Name]
(4R)-4-Méthyl-5-(2-{[2-(trifluorométhyl)-4-quinazolinyl]sulfanyl}acétyl)-1,3,4,5-tétrahydro-2H-1,5-benzodiazépin-2-one [French] [ACD/IUPAC Name]
2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-4-methyl-5-[2-[[2-(trifluoromethyl)-4-quinazolinyl]thio]acetyl]-, (4R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.6±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.79
ACD/KOC (pH 5.5): 1442.08
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.80
ACD/KOC (pH 7.4): 1442.18
Polar Surface Area: 100 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 301.5±5.0 cm3

Click to predict properties on the Chemicalize site


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