ChemSpider 2D Image | Ethyl 13-(3-methoxypropyl)-4,10-dioxo-8-(3-phenylpropyl)-2-oxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-13-carboxylate | C31H43N3O6

Ethyl 13-(3-methoxypropyl)-4,10-dioxo-8-(3-phenylpropyl)-2-oxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-13-carboxylate

  • Molecular FormulaC31H43N3O6
  • Average mass553.690 Da
  • Monoisotopic mass553.315186 Da
  • ChemSpider ID81376118

More details:

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

13-(3-Méthoxypropyl)-4,10-dioxo-8-(3-phénylpropyl)-2-oxa-5,8,11-triazabicyclo[13.3.1]nonadéca-1(19),15,17-triène-13-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Oxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-13-carboxylic acid, 13-(3-methoxypropyl)-4,10-dioxo-8-(3-phenylpropyl)-, ethyl ester [ACD/Index Name]
Ethyl 13-(3-methoxypropyl)-4,10-dioxo-8-(3-phenylpropyl)-2-oxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-13-carboxylate [ACD/IUPAC Name]
Ethyl-13-(3-methoxypropyl)-4,10-dioxo-8-(3-phenylpropyl)-2-oxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-13-carboxylat [German] [ACD/IUPAC 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: 757.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 412.1±32.9 °C
Index of Refraction: 1.513
Molar Refractivity: 152.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 46.39
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 99.37
ACD/KOC (pH 7.4): 868.82
Polar Surface Area: 106 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 507.4±3.0 cm3

Click to predict properties on the Chemicalize site


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