ChemSpider 2D Image | 4-{4-Methyl-1-[(4-methylphenyl)sulfanyl]-2-pentanyl}-1-(2-phenylethyl)-1,4-diazepan-5-one | C26H36N2OS

4-{4-Methyl-1-[(4-methylphenyl)sulfanyl]-2-pentanyl}-1-(2-phenylethyl)-1,4-diazepan-5-one

  • Molecular FormulaC26H36N2OS
  • Average mass424.642 Da
  • Monoisotopic mass424.254822 Da
  • ChemSpider ID26401447

More details:

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

4-{4-Methyl-1-[(4-methylphenyl)sulfanyl]-2-pentanyl}-1-(2-phenylethyl)-1,4-diazepan-5-on [German] [ACD/IUPAC Name]
4-{4-Methyl-1-[(4-methylphenyl)sulfanyl]-2-pentanyl}-1-(2-phenylethyl)-1,4-diazepan-5-one [ACD/IUPAC Name]
4-{4-Méthyl-1-[(4-méthylphényl)sulfanyl]-2-pentanyl}-1-(2-phényléthyl)-1,4-diazépan-5-one [French] [ACD/IUPAC Name]
5H-1,4-Diazepin-5-one, hexahydro-4-[3-methyl-1-[[(4-methylphenyl)thio]methyl]butyl]-1-(2-phenylethyl)- [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: 567.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.0±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 29.17
ACD/KOC (pH 5.5): 78.97
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 1487.05
ACD/KOC (pH 7.4): 4026.52
Polar Surface Area: 49 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 383.7±5.0 cm3

Click to predict properties on the Chemicalize site


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