ChemSpider 2D Image | (2S,6R)-4-(4-Chlorobenzoyl)-11-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one | C28H31ClN6O4

(2S,6R)-4-(4-Chlorobenzoyl)-11-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

  • Molecular FormulaC28H31ClN6O4
  • Average mass551.036 Da
  • Monoisotopic mass550.209534 Da
  • ChemSpider ID107754895

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-4-(4-Chlorbenzoyl)-11-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-on [German] [ACD/IUPAC Name]
(2S,6R)-4-(4-Chlorobenzoyl)-11-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one [ACD/IUPAC Name]
(2S,6R)-4-(4-Chlorobenzoyl)-11-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trién-7-one [French] [ACD/IUPAC Name]
1H-17,13-Methenopyrrolo[3,4-j][1,5,8]oxadiazacyclohexadecin-4(5H)-one, 2-(4-chlorobenzoyl)-2,3,3a,6,7,8,9,10,11,17a-decahydro-8-[1-oxo-3-(4H-1,2,4-triazol-4-yl)propyl]-, (3aR,17aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 148.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.27
ACD/KOC (pH 5.5): 370.64
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.34
ACD/KOC (pH 7.4): 371.56
Polar Surface Area: 110 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 394.2±7.0 cm3

Click to predict properties on the Chemicalize site


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