ChemSpider 2D Image | levosemotiadil | C29H32N2O6S

levosemotiadil

  • Molecular FormulaC29H32N2O6S
  • Average mass536.639 Da
  • Monoisotopic mass536.198120 Da
  • ChemSpider ID8028275
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-(S)-2-(5-Methoxy-2-(3-(methyl(2-(3,4-(methylenedioxy)phenoxy)ethyl)amino)propoxy)phenyl)-4-methyl-2H-1,4-benzothiazin-3(4H)-one
(2S)-2-[2-(3-{[2-(1,3-Benzodioxol-5-yloxy)ethyl](methyl)amino}propoxy)-5-methoxyphenyl]-4-methyl-2H-1,4-benzothiazin-3(4H)-on [German] [ACD/IUPAC Name]
(2S)-2-[2-(3-{[2-(1,3-Benzodioxol-5-yloxy)ethyl](methyl)amino}propoxy)-5-methoxyphenyl]-4-methyl-2H-1,4-benzothiazin-3(4H)-one [ACD/IUPAC Name]
(2S)-2-[2-(3-{[2-(1,3-Benzodioxol-5-yloxy)éthyl](méthyl)amino}propoxy)-5-méthoxyphényl]-4-méthyl-2H-1,4-benzothiazin-3(4H)-one [French] [ACD/IUPAC Name]
116476-16-5 [RN]
2H-1,4-Benzothiazin-3(4H)-one, 2-[2-[3-[[2-(1,3-benzodioxol-5-yloxy)ethyl]methylamino]propoxy]-5-methoxyphenyl]-4-methyl-, (2S)- [ACD/Index Name]
9VDH1G55NC
levosemotiadil [INN]
(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methyl-amino]propoxy]-5-methoxy-phenyl]-4-methyl-1,4-benzothiazin-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7303 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 727.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 393.7±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 147.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 18.98
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 223.10
ACD/KOC (pH 7.4): 907.72
Polar Surface Area: 95 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 424.8±3.0 cm3

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