ChemSpider 2D Image | (2R,3R)-2-(4-Methoxyphenyl)-5-(2-{methyl[(~2~H_3_)methyl]amino}ethyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate | C22H23D3N2O4S

(2R,3R)-2-(4-Methoxyphenyl)-5-(2-{methyl[(2H3)methyl]amino}ethyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

  • Molecular FormulaC22H23D3N2O4S
  • Average mass417.536 Da
  • Monoisotopic mass417.180145 Da
  • ChemSpider ID78362017

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2R,3R)-2-(4-Methoxyphenyl)-5-(2-{methyl[(2H3)methyl]amino}ethyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate [ACD/IUPAC Name]
(2R,3R)-2-(4-Methoxyphenyl)-5-(2-{methyl[(2H3)methyl]amino}ethyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl-acetat [German] [ACD/IUPAC Name]
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-[2-(methylmethyl-d3-amino)ethyl]-, (2R,3R)- [ACD/Index Name]
Acétate de (2R,3R)-2-(4-méthoxyphényl)-5-(2-{méthyl[(2H3)méthyl]amino}éthyl)-4-oxo-2,3,4,5-tétrahydro-1,5-benzothiazépin-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 10.08
ACD/KOC (pH 7.4): 74.19
Polar Surface Area: 84 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 327.6±5.0 cm3

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