ChemSpider 2D Image | (3S)-3-(4-{(2S)-3-Methyl-2-[(6-quinolinylmethyl)amino]-2-butanyl}-1H-1,2,3-triazol-1-yl)-2-heptanone | C24H33N5O

(3S)-3-(4-{(2S)-3-Methyl-2-[(6-quinolinylmethyl)amino]-2-butanyl}-1H-1,2,3-triazol-1-yl)-2-heptanone

  • Molecular FormulaC24H33N5O
  • Average mass407.552 Da
  • Monoisotopic mass407.268524 Da
  • ChemSpider ID25060675

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
(3S)-3-(4-{(2S)-2-[(6-Chinolinylmethyl)amino]-3-methyl-2-butanyl}-1H-1,2,3-triazol-1-yl)-2-heptanon [German] [ACD/IUPAC Name]
(3S)-3-(4-{(2S)-3-Méthyl-2-[(6-quinoléinylméthyl)amino]-2-butanyl}-1H-1,2,3-triazol-1-yl)-2-heptanone [French] [ACD/IUPAC Name]
(3S)-3-(4-{(2S)-3-Methyl-2-[(6-quinolinylmethyl)amino]-2-butanyl}-1H-1,2,3-triazol-1-yl)-2-heptanone [ACD/IUPAC Name]
2-Heptanone, 3-[4-[(1S)-1,2-dimethyl-1-[(6-quinolinylmethyl)amino]propyl]-1H-1,2,3-triazol-1-yl]-, (3S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 558.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 74.74
ACD/KOC (pH 5.5): 470.91
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 388.37
ACD/KOC (pH 7.4): 2446.95
Polar Surface Area: 73 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 361.1±7.0 cm3

Click to predict properties on the Chemicalize site


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