ChemSpider 2D Image | 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE | C40H47N5O7

5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE

  • Molecular FormulaC40H47N5O7
  • Average mass709.831 Da
  • Monoisotopic mass709.347534 Da
  • ChemSpider ID4449902

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Benzofurancarboxamide, N-[(1S)-1-[[[(4S)-hexahydro-3-oxo-1-[2-[3-(2-pyridinyl)phenyl]acetyl]-1H-azepin-4-yl]amino]carbonyl]-3-methylbutyl]-5-[2-(4-morpholinyl)ethoxy]- [ACD/Index Name]
5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-{[3-(2-pyridinyl)phenyl]acetyl}-4-azepanyl]amino}-2-pentanyl]-5-[2-(4-morpholinyl)ethoxy]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-{[3-(2-pyridinyl)phenyl]acetyl}-4-azepanyl]amino}-2-pentanyl]-5-[2-(4-morpholinyl)ethoxy]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[(2S)-4-Méthyl-1-oxo-1-{[(4S)-3-oxo-1-{2-[3-(2-pyridinyl)phényl]acétyl}-4-azépanyl]amino}-2-pentanyl]-5-[2-(4-morpholinyl)éthoxy]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
CHEMBL284939
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL284939/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 968.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.3±3.0 kJ/mol
Flash Point: 539.6±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 196.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 11.26
ACD/KOC (pH 5.5): 104.81
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 94.40
ACD/KOC (pH 7.4): 878.87
Polar Surface Area: 143 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 546.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement