ChemSpider 2D Image | 3-Chloro-8-[3-methoxy-4-(1-pyrrolidinyl)benzyl]-8,9,10,11,12,13-hexahydro-5H-dibenzo[b,e][1,4,7,10]dioxadiazacyclopentadecin-6(7H)-one | C31H36ClN3O4

3-Chloro-8-[3-methoxy-4-(1-pyrrolidinyl)benzyl]-8,9,10,11,12,13-hexahydro-5H-dibenzo[b,e][1,4,7,10]dioxadiazacyclopentadecin-6(7H)-one

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID77199201

More details:

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

3-Chlor-8-[3-methoxy-4-(1-pyrrolidinyl)benzyl]-8,9,10,11,12,13-hexahydro-5H-dibenzo[b,e][1,4,7,10]dioxadiazacyclopentadecin-6(7H)-on [German] [ACD/IUPAC Name]
3-Chloro-8-[3-methoxy-4-(1-pyrrolidinyl)benzyl]-8,9,10,11,12,13-hexahydro-5H-dibenzo[b,e][1,4,7,10]dioxadiazacyclopentadecin-6(7H)-one [ACD/IUPAC Name]
3-Chloro-8-[3-méthoxy-4-(1-pyrrolidinyl)benzyl]-8,9,10,11,12,13-hexahydro-5H-dibenzo[b,e][1,4,7,10]dioxadiazacyclopentadécin-6(7H)-one [French] [ACD/IUPAC Name]
5H-Dibenzo[b,e][1,4,7,10]dioxadiazacyclopentadecin-6(7H)-one, 3-chloro-8,9,10,11,12,13-hexahydro-8-[[3-methoxy-4-(1-pyrrolidinyl)phenyl]methyl]- [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: 716.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 387.0±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 152.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 462.08
ACD/KOC (pH 5.5): 1187.12
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8354.42
ACD/KOC (pH 7.4): 21463.35
Polar Surface Area: 63 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 460.2±3.0 cm3

Click to predict properties on the Chemicalize site


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