ChemSpider 2D Image | (3S)-3-{4-[2-(1-Azepanyl)ethoxy]benzyl}-9-methoxy-4-[(4-methylphenyl)sulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine | C32H40N2O5S

(3S)-3-{4-[2-(1-Azepanyl)ethoxy]benzyl}-9-methoxy-4-[(4-methylphenyl)sulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

  • Molecular FormulaC32H40N2O5S
  • Average mass564.735 Da
  • Monoisotopic mass564.265808 Da
  • ChemSpider ID24646785

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-{4-[2-(1-Azepanyl)ethoxy]benzyl}-9-methoxy-4-[(4-methylphenyl)sulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin [German] [ACD/IUPAC Name]
(3S)-3-{4-[2-(1-Azepanyl)ethoxy]benzyl}-9-methoxy-4-[(4-methylphenyl)sulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine [ACD/IUPAC Name]
(3S)-3-{4-[2-(1-Azépanyl)éthoxy]benzyl}-9-méthoxy-4-[(4-méthylphényl)sulfonyl]-2,3,4,5-tétrahydro-1,4-benzoxazépine [French] [ACD/IUPAC Name]
1,4-Benzoxazepine, 3-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2,3,4,5-tetrahydro-9-methoxy-4-[(4-methylphenyl)sulfonyl]-, (3S)- [ACD/Index Name]
(3S)-3-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-9-methoxy-4-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
1208308-00-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 712.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.5±35.7 °C
Index of Refraction: 1.585
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 39.13
ACD/KOC (pH 5.5): 71.73
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 1107.89
ACD/KOC (pH 7.4): 2030.76
Polar Surface Area: 77 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 473.7±3.0 cm3

Click to predict properties on the Chemicalize site


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