ChemSpider 2D Image | 2-{4-[(3-Chlorophenoxy)methyl]-1-[(3-isopropyl-5-methyl-1,2-oxazol-4-yl)carbonyl]-4-piperidinyl}-1-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone | C31H36ClN3O4

2-{4-[(3-Chlorophenoxy)methyl]-1-[(3-isopropyl-5-methyl-1,2-oxazol-4-yl)carbonyl]-4-piperidinyl}-1-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID68392911

More details:

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

2-{4-[(3-Chlorophénoxy)méthyl]-1-[(3-isopropyl-5-méthyl-1,2-oxazol-4-yl)carbonyl]-4-pipéridinyl}-1-(3,4-dihydro-2(1H)-isoquinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-{4-[(3-Chlorophenoxy)methyl]-1-[(3-isopropyl-5-methyl-1,2-oxazol-4-yl)carbonyl]-4-piperidinyl}-1-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone [ACD/IUPAC Name]
2-{4-[(3-Chlorphenoxy)methyl]-1-[(3-isopropyl-5-methyl-1,2-oxazol-4-yl)carbonyl]-4-piperidinyl}-1-(3,4-dihydro-2(1H)-isochinolinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[4-[(3-chlorophenoxy)methyl]-1-[[5-methyl-3-(1-methylethyl)-4-isoxazolyl]carbonyl]-4-piperidinyl]-1-(3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 742.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 402.9±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 150.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3428.81
ACD/KOC (pH 5.5): 11804.57
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3428.81
ACD/KOC (pH 7.4): 11804.58
Polar Surface Area: 76 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 451.3±3.0 cm3

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