ChemSpider 2D Image | N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE | C28H31N5O4

N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE

  • Molecular FormulaC28H31N5O4
  • Average mass501.577 Da
  • Monoisotopic mass501.237610 Da
  • ChemSpider ID4451256
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-Pyridinecarboxamide, N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]hexahydro-1H-azepin-3-yl]- [ACD/Index Name]
N-[(3R,4R)-4-({4-[5-(Dimethylamino)-2-hydroxybenzoyl]benzoyl}amino)-3-azepanyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[(3R,4R)-4-({4-[5-(Dimethylamino)-2-hydroxybenzoyl]benzoyl}amino)-3-azepanyl]isonicotinamide [ACD/IUPAC Name]
N-[(3R,4R)-4-({4-[5-(Diméthylamino)-2-hydroxybenzoyl]benzoyl}amino)-3-azépanyl]isonicotinamide [French] [ACD/IUPAC Name]
N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
Protein Kinase B-Selective Inhibitor 1
R69

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 812.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 445.2±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.64
Polar Surface Area: 124 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 379.0±5.0 cm3

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