ChemSpider 2D Image | 2-({4-[(4-Fluorophenyl)acetyl]-1,4-diazepan-1-yl}methyl)-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-one | C30H35FN2O4

2-({4-[(4-Fluorophenyl)acetyl]-1,4-diazepan-1-yl}methyl)-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-one

  • Molecular FormulaC30H35FN2O4
  • Average mass506.608 Da
  • Monoisotopic mass506.258087 Da
  • ChemSpider ID22740737

More details:

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

2-({4-[(4-Fluorophenyl)acetyl]-1,4-diazepan-1-yl}methyl)-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-one [ACD/IUPAC Name]
2-({4-[(4-Fluorphenyl)acetyl]-1,4-diazepan-1-yl}methyl)-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-({4-[2-(4-Fluorophényl)acétyl]-1,4-diazépan-1-yl}méthyl)-5-{[4-(2-méthyl-2-propanyl)benzyl]oxy}-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 5-[[4-(1,1-dimethylethyl)phenyl]methoxy]-2-[[4-[2-(4-fluorophenyl)acetyl]hexahydro-1H-1,4-diazepin-1-yl]methyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 690.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.5±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 32.96
ACD/KOC (pH 5.5): 120.38
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1310.36
ACD/KOC (pH 7.4): 4786.41
Polar Surface Area: 59 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 414.3±5.0 cm3

Click to predict properties on the Chemicalize site


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