ChemSpider 2D Image | 2-Methyl-2-propanyl 4-(2-{6-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-oxo-5,6,7,8-tetrahydropyrazolo[4,3-e][1,4]diazepin-2(4H)-yl}ethyl)-1-piperidinecarboxylate | C31H42N6O4

2-Methyl-2-propanyl 4-(2-{6-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-oxo-5,6,7,8-tetrahydropyrazolo[4,3-e][1,4]diazepin-2(4H)-yl}ethyl)-1-piperidinecarboxylate

  • Molecular FormulaC31H42N6O4
  • Average mass562.703 Da
  • Monoisotopic mass562.326782 Da
  • ChemSpider ID76729193

More details:

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

1-Piperidinecarboxylic acid, 4-[2-[4-[(3,5-dimethyl-4-isoxazolyl)methyl]-5,6,7,8-tetrahydro-8-oxo-6-(phenylmethyl)pyrazolo[4,3-e][1,4]diazepin-2(4H)-yl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(2-{6-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-oxo-5,6,7,8-tetrahydropyrazolo[4,3-e][1,4]diazepin-2(4H)-yl}ethyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(2-{6-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-oxo-5,6,7,8-tetrahydropyrazolo[4,3-e][1,4]diazepin-2(4H)-yl}ethyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-(2-{6-Benzyl-4-[(3,5-diméthyl-1,2-oxazol-4-yl)méthyl]-8-oxo-5,6,7,8-tétrahydropyrazolo[4,3-e][1,4]diazépin-2(4H)-yl}éthyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 772.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 421.2±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 157.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 847.66
ACD/KOC (pH 5.5): 4340.74
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 848.06
ACD/KOC (pH 7.4): 4342.78
Polar Surface Area: 106 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 443.2±7.0 cm3

Click to predict properties on the Chemicalize site


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