ChemSpider 2D Image | 10-(1,3-Benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | C25H29N3O6S2

10-(1,3-Benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

  • Molecular FormulaC25H29N3O6S2
  • Average mass531.644 Da
  • Monoisotopic mass531.149780 Da
  • ChemSpider ID29405047

More details:






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

10-(1,3-Benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-on [German] [ACD/IUPAC Name]
10-(1,3-Benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one [ACD/IUPAC Name]
10-(1,3-Benzothiazol-6-ylsulfonyl)-3-[2-(3,4-diméthoxyphénoxy)éthyl]-3,10-diazabicyclo[4.3.1]décan-2-one [French] [ACD/IUPAC Name]
3,10-Diazabicyclo[4.3.1]decan-2-one, 10-(6-benzothiazolylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]- [ACD/Index Name]
10.1021/jm400087k

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 401.1±35.7 °C
Index of Refraction: 1.617
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.10
ACD/KOC (pH 5.5): 1357.74
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.10
ACD/KOC (pH 7.4): 1357.74
Polar Surface Area: 135 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 395.1±3.0 cm3

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