ChemSpider 2D Image | acebilustat | C29H27N3O4

acebilustat

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID52083859

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-{[(1S,4S)-5-({4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl}methyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoic acid
4-{[(1S,4S)-5-{4-[4-(1,3-Oxazol-2-yl)phenoxy]benzyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(1S,4S)-5-{4-[4-(1,3-Oxazol-2-yl)phenoxy]benzyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}benzoic acid [ACD/IUPAC Name]
943764-99-6 [RN]
acebilustat [INN]
acebilustat [Spanish] [INN]
acébilustat [French] [INN]
acebilustatum [Latin] [INN]
Acide 4-{[(1S,4S)-5-{4-[4-(1,3-oxazol-2-yl)phénoxy]benzyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1S,4S)-5-[[4-[4-(2-oxazolyl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10204 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.3±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 134.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 12.97
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 11.33
Polar Surface Area: 79 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 368.4±3.0 cm3

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