ChemSpider 2D Image | N-{4-[(5S)-4,7-Dimethyl-3,6-dioxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,4,7-benzoxadiazacyclotridecin-5-yl]butyl}-N-methyl-2-(2-oxo-1-azepanyl)acetamide | C29H44N4O5

N-{4-[(5S)-4,7-Dimethyl-3,6-dioxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,4,7-benzoxadiazacyclotridecin-5-yl]butyl}-N-methyl-2-(2-oxo-1-azepanyl)acetamide

  • Molecular FormulaC29H44N4O5
  • Average mass528.683 Da
  • Monoisotopic mass528.331177 Da
  • ChemSpider ID80818187

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Azepine-1-acetamide, N-[4-[(5S)-2,3,4,5,6,7,8,9,10,11-decahydro-4,7-dimethyl-3,6-dioxo-1,4,7-benzoxadiazacyclotridecin-5-yl]butyl]hexahydro-N-methyl-2-oxo- [ACD/Index Name]
N-{4-[(5S)-4,7-Dimethyl-3,6-dioxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,4,7-benzoxadiazacyclotridecin-5-yl]butyl}-N-methyl-2-(2-oxo-1-azepanyl)acetamid [German] [ACD/IUPAC Name]
N-{4-[(5S)-4,7-Dimethyl-3,6-dioxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,4,7-benzoxadiazacyclotridecin-5-yl]butyl}-N-methyl-2-(2-oxo-1-azepanyl)acetamide [ACD/IUPAC Name]
N-{4-[(5S)-4,7-Diméthyl-3,6-dioxo-2,3,4,5,6,7,8,9,10,11-décahydro-1,4,7-benzoxadiazacyclotridécin-5-yl]butyl}-N-méthyl-2-(2-oxo-1-azépanyl)acétamide [French] [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: 762.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 414.8±32.9 °C
Index of Refraction: 1.520
Molar Refractivity: 145.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.84
ACD/KOC (pH 5.5): 251.38
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.84
ACD/KOC (pH 7.4): 251.38
Polar Surface Area: 90 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 478.8±3.0 cm3

Click to predict properties on the Chemicalize site


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