ChemSpider 2D Image | 1-{5-[4-(4-Isopropyl-1,4-diazepan-1-yl)-1-butyn-1-yl]-2-[4-(methylsulfanyl)phenoxy]phenyl}-N-methylmethanamine | C27H37N3OS

1-{5-[4-(4-Isopropyl-1,4-diazepan-1-yl)-1-butyn-1-yl]-2-[4-(methylsulfanyl)phenoxy]phenyl}-N-methylmethanamine

  • Molecular FormulaC27H37N3OS
  • Average mass451.667 Da
  • Monoisotopic mass451.265747 Da
  • ChemSpider ID23296729

More details:

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

1-{5-[4-(4-Isopropyl-1,4-diazepan-1-yl)-1-butin-1-yl]-2-[4-(methylsulfanyl)phenoxy]phenyl}-N-methylmethanamin [German] [ACD/IUPAC Name]
1-{5-[4-(4-Isopropyl-1,4-diazepan-1-yl)-1-butyn-1-yl]-2-[4-(methylsulfanyl)phenoxy]phenyl}-N-methylmethanamine [ACD/IUPAC Name]
1-{5-[4-(4-Isopropyl-1,4-diazépan-1-yl)-1-butyn-1-yl]-2-[4-(méthylsulfanyl)phénoxy]phényl}-N-méthylméthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 5-[4-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-1-butyn-1-yl]-N-methyl-2-[4-(methylthio)phenoxy]- [ACD/Index Name]
N-methyl-1-(2-[4-(methylsulfanyl)phenoxy]-5-{4-[4-(propan-2-yl)-1,4-diazepan-1-yl]but-1-yn-1-yl}phenyl)methanamine
(5-(4-(4-isopropyl-1,4-diazepan-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CHEMBL398981
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL398981/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
Polar Surface Area: 53 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 398.3±5.0 cm3

Click to predict properties on the Chemicalize site


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