ChemSpider 2D Image | N-(3-Acetylphenyl)-3-{(4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzamide | C38H40N2O7

N-(3-Acetylphenyl)-3-{(4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzamide

  • Molecular FormulaC38H40N2O7
  • Average mass636.733 Da
  • Monoisotopic mass636.283569 Da
  • ChemSpider ID5112186
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

Benzamide, N-(3-acetylphenyl)-3-[(4S,6R)-4-[(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]- [ACD/Index Name]
N-(3-Acetylphenyl)-3-{(4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzamid [German] [ACD/IUPAC Name]
N-(3-Acétylphényl)-3-{(4S,6R)-4-[(6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)méthyl]-6-[4-(hydroxyméthyl)phényl]-1,3-dioxan-2-yl}benzamide [French] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-3-{(4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzamide [ACD/IUPAC Name]

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

DIOX1_000576 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 760.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 413.9±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 179.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 54.14
ACD/KOC (pH 5.5): 227.91
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1216.25
ACD/KOC (pH 7.4): 5119.69
Polar Surface Area: 107 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 510.1±3.0 cm3

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