ChemSpider 2D Image | Ethyl N-{[2-{[(4-carbamimidoylphenyl)amino]methyl}-1-(~2~H_3_)methyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-beta-alaninate | C27H26D3N7O3

Ethyl N-{[2-{[(4-carbamimidoylphenyl)amino]methyl}-1-(2H3)methyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alaninate

  • Molecular FormulaC27H26D3N7O3
  • Average mass502.583 Da
  • Monoisotopic mass502.252014 Da
  • ChemSpider ID76842805

  • Non-standard isotope - Non-standard isotope

More details:

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

Ethyl N-{[2-{[(4-carbamimidoylphenyl)amino]methyl}-1-(2H3)methyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[2-{[(4-carbamimidoylphenyl)amino]methyl}-1-(2H3)methyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alaninat [German] [ACD/IUPAC Name]
N-{[2-{[(4-Carbamimidoylphényl)amino]méthyl}-1-(2H3)méthyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-(methyl-d3)-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester [ACD/Index 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: 759.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 413.1±35.7 °C
Index of Refraction: 1.658
Molar Refractivity: 140.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.68
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.13
Polar Surface Area: 139 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 381.2±7.0 cm3

Click to predict properties on the Chemicalize site


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