ChemSpider 2D Image | 2-[(4-{[3-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepan-1-yl)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-one | C31H42N4O4

2-[(4-{[3-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepan-1-yl)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-one

  • Molecular FormulaC31H42N4O4
  • Average mass534.690 Da
  • Monoisotopic mass534.320618 Da
  • ChemSpider ID22740436

More details:

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

2-[(4-{[3-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepan-1-yl)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-[(4-{[3-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepan-1-yl)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}-4H-pyran-4-one [ACD/IUPAC Name]
2-[(4-{[3-Méthyl-1-(2-méthyl-2-propanyl)-1H-pyrazol-5-yl]carbonyl}-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, 2-[[4-[[1-(1,1-dimethylethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl]hexahydro-1H-1,4-diazepin-1-yl]methyl]-5-[[4-(1,1-dimethylethyl)phenyl]methoxy]- [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: 707.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.6±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 154.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 8.82
ACD/KOC (pH 5.5): 46.56
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 353.75
ACD/KOC (pH 7.4): 1868.26
Polar Surface Area: 77 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 466.1±7.0 cm3

Click to predict properties on the Chemicalize site


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