ChemSpider 2D Image | (16R,17S)-4-(4-Methoxybenzyl)-17-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.0~6,11~]icosa-6,8,10-trien-2-one | C32H44N4O4

(16R,17S)-4-(4-Methoxybenzyl)-17-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

  • Molecular FormulaC32H44N4O4
  • Average mass548.716 Da
  • Monoisotopic mass548.336243 Da
  • ChemSpider ID29857614

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(16R,17S)-4-(4-Methoxybenzyl)-17-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-on [German] [ACD/IUPAC Name]
(16R,17S)-4-(4-Methoxybenzyl)-17-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one [ACD/IUPAC Name]
(16R,17S)-4-(4-Méthoxybenzyl)-17-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trién-2-one [French] [ACD/IUPAC Name]
2H-5,9-Methano-1,9,12-benzoxadiazacyclopentadecin-10(11H)-one, 3,4,5,6,7,8,12,13-octahydro-12-[(4-methoxyphenyl)methyl]-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-, (5R,6S)- [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: 714.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 157.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 5.92
ACD/KOC (pH 5.5): 33.74
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 445.36
ACD/KOC (pH 7.4): 2540.43
Polar Surface Area: 66 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 449.7±5.0 cm3

Click to predict properties on the Chemicalize site


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