ChemSpider 2D Image | 2-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide | C30H40ClN3O5

2-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

  • Molecular FormulaC30H40ClN3O5
  • Average mass558.109 Da
  • Monoisotopic mass557.265625 Da
  • ChemSpider ID8456561

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(3R,5S)-7-Chlor-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide [ACD/IUPAC Name]
2-[(3R,5S)-7-Chloro-5-(2,3-diméthoxyphényl)-1-(2,2-diméthylpropyl)-2-oxo-1,2,3,5-tétrahydro-4,1-benzoxazépin-3-yl]-N-[2-(1-pyrrolidinyl)éthyl]acétamide [French] [ACD/IUPAC Name]
4,1-Benzoxazepine-3-acetamide, 7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-1,2,3,5-tetrahydro-2-oxo-N-[2-(1-pyrrolidinyl)ethyl]-, (3R,5S)- [ACD/Index 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: 738.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 400.2±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 151.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 4.90
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 15.94
ACD/KOC (pH 7.4): 77.26
Polar Surface Area: 80 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 476.2±3.0 cm3

Click to predict properties on the Chemicalize site


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