ChemSpider 2D Image | (5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-1-[(3-methoxyphenyl)sulfonyl]-1,2,4-triazepan-3-one | C32H33N3O7S

(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-1-[(3-methoxyphenyl)sulfonyl]-1,2,4-triazepan-3-one

  • Molecular FormulaC32H33N3O7S
  • Average mass603.685 Da
  • Monoisotopic mass603.203918 Da
  • ChemSpider ID2279706

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-1-[(3-methoxyphenyl)sulfonyl]-1,2,4-triazepan-3-on [German] [ACD/IUPAC Name]
(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-1-[(3-methoxyphenyl)sulfonyl]-1,2,4-triazepan-3-one [ACD/IUPAC Name]
(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-1-[(3-méthoxyphényl)sulfonyl]-1,2,4-triazépan-3-one [French] [ACD/IUPAC Name]
3H-1,2,4-Triazepin-3-one, hexahydro-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)sulfonyl]-5-(phenylmethyl)-, (5R,6R)- [ACD/Index Name]
(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis-(4-hydroxy-benzyl)-1-(3-methoxy-benzenesulfonyl)-[1,2,4]triazepan-3-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL361058/

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

AIDS212231 [DBID]
AIDS-212231 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 814.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 446.6±37.1 °C
Index of Refraction: 1.674
Molar Refractivity: 162.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.50
ACD/KOC (pH 5.5): 2100.84
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.05
ACD/KOC (pH 7.4): 2084.12
Polar Surface Area: 139 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 433.9±3.0 cm3

Click to predict properties on the Chemicalize site


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