ChemSpider 2D Image | Ethyl 1-allyl-6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C31H39N5O5

Ethyl 1-allyl-6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC31H39N5O5
  • Average mass561.672 Da
  • Monoisotopic mass561.295105 Da
  • ChemSpider ID22686536

More details:

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

1-Allyl-6-{[4-(éthylcarbamoyl)-1,4-diazépan-1-yl]méthyl}-2-oxo-4-(3-phénoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 6-[[4-[(ethylamino)carbonyl]hexahydro-1H-1,4-diazepin-1-yl]methyl]-1,2,3,4-tetrahydro-2-oxo-4-(3-phenoxyphenyl)-1-(2-propen-1-yl)-, ethyl ester [ACD/Index Name]
Ethyl 1-allyl-6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-allyl-6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC 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: 768.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 418.6±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 155.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 8.08
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 66.83
ACD/KOC (pH 7.4): 394.81
Polar Surface Area: 103 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 473.9±3.0 cm3

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