ChemSpider 2D Image | 2,10-Dimethyl-7-(3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine | C29H32N6OS

2,10-Dimethyl-7-(3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine

  • Molecular FormulaC29H32N6OS
  • Average mass512.669 Da
  • Monoisotopic mass512.235840 Da
  • ChemSpider ID9838239

More details:

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

2,10-Dimethyl-7-(3-{[4-methyl-5-(2-methyl-5-chinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepin [German] [ACD/IUPAC Name]
2,10-Diméthyl-7-(3-{[4-méthyl-5-(2-méthyl-5-quinoléinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tétrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazépine [French] [ACD/IUPAC Name]
2,10-Dimethyl-7-(3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine [ACD/IUPAC Name]
2,10-dimethyl-7-(3-{[4-methyl-5-(2-methylquinolin-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine
5H-Oxazolo[4,5-h][3]benzazepine, 6,7,8,9-tetrahydro-2,10-dimethyl-7-[3-[[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]- [ACD/Index Name]
2,10-dimethyl-7-{3-[4-methyl-5-(2-methyl-quinolin-5-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propyl}-6,7,8,9-tetrahydro-5H-1-oxa-3,7-diaza-cyclohepta[f]indene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL272694/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 732.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 396.7±35.7 °C
Index of Refraction: 1.703
Molar Refractivity: 149.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 7.98
ACD/KOC (pH 5.5): 20.95
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 144.23
ACD/KOC (pH 7.4): 378.80
Polar Surface Area: 98 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 385.7±7.0 cm3

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