ChemSpider 2D Image | 3-(4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-7-methoxy-2-methyl-1(2H)-isoquinolinone | C24H30N2O4

3-(4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-7-methoxy-2-methyl-1(2H)-isoquinolinone

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID64854556

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Isoquinolinone, 3-[4-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methyl- [ACD/Index Name]
3-(4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-7-methoxy-2-methyl-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
3-(4-{(2S)-2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}phényl)-7-méthoxy-2-méthyl-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
3-(4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-7-methoxy-2-methyl-1(2H)-isoquinolinone [ACD/IUPAC Name]

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

O6B2V2CXU7 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.1±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 19.53
Polar Surface Area: 71 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 353.1±3.0 cm3

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