ChemSpider 2D Image | 2-[4-(6-Fluoro-3-pyridinyl)benzyl]-5-{[1-(2-furylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-3-isobutyl-1,2,5-thiadiazepan-4-one 1,1-dioxide | C28H31FN6O4S

2-[4-(6-Fluoro-3-pyridinyl)benzyl]-5-{[1-(2-furylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-3-isobutyl-1,2,5-thiadiazepan-4-one 1,1-dioxide

  • Molecular FormulaC28H31FN6O4S
  • Average mass566.647 Da
  • Monoisotopic mass566.211182 Da
  • ChemSpider ID26637629

More details:

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

1,1-Dioxyde de 2-[4-(6-fluoro-3-pyridinyl)benzyl]-5-{[1-(2-furylméthyl)-1H-1,2,3-triazol-4-yl]méthyl}-3-isobutyl-1,2,5-thiadiazépan-4-one [French] [ACD/IUPAC Name]
1,2,5-Thiadiazepin-4(5H)-one, 2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-5-[[1-(2-furanylmethyl)-1H-1,2,3-triazol-4-yl]methyl]tetrahydro-3-(2-methylpropyl)-, 1,1-dioxide [ACD/Index Name]
2-[4-(6-Fluor-3-pyridinyl)benzyl]-5-{[1-(2-furylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-3-isobutyl-1,2,5-thiadiazepan-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-[4-(6-Fluoro-3-pyridinyl)benzyl]-5-{[1-(2-furylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-3-isobutyl-1,2,5-thiadiazepan-4-one 1,1-dioxide [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 796.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.8±3.0 kJ/mol
Flash Point: 435.2±35.7 °C
Index of Refraction: 1.657
Molar Refractivity: 151.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.34
ACD/KOC (pH 5.5): 723.40
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.34
ACD/KOC (pH 7.4): 723.40
Polar Surface Area: 123 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 411.7±7.0 cm3

Click to predict properties on the Chemicalize site


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