ChemSpider 2D Image | Ethyl 4-[(4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinecarboxylate | C22H30N6O4S

Ethyl 4-[(4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinecarboxylate

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID22153875

More details:






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

1-Piperazinecarboxylic acid, 4-[[2,3,4,5-tetrahydro-4-[2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl]-1,4-benzoxazepin-7-yl]methyl]-, ethyl ester [ACD/Index Name]
4-[(4-{2-[(4-Méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}-2,3,4,5-tétrahydro-1,4-benzoxazépin-7-yl)méthyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-[(4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinecarboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.6±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.95
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.73
ACD/KOC (pH 7.4): 118.51
Polar Surface Area: 118 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 345.3±7.0 cm3

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