ChemSpider 2D Image | 1-Azepanyl[(2S,4S)-1-(3-chlorobenzyl)-4-(1H-tetrazol-1-yl)-2-pyrrolidinyl]methanone | C19H25ClN6O

1-Azepanyl[(2S,4S)-1-(3-chlorobenzyl)-4-(1H-tetrazol-1-yl)-2-pyrrolidinyl]methanone

  • Molecular FormulaC19H25ClN6O
  • Average mass388.894 Da
  • Monoisotopic mass388.177826 Da
  • ChemSpider ID23038814

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Azepanyl[(2S,4S)-1-(3-chlorbenzyl)-4-(1H-tetrazol-1-yl)-2-pyrrolidinyl]methanon [German] [ACD/IUPAC Name]
1-Azepanyl[(2S,4S)-1-(3-chlorobenzyl)-4-(1H-tetrazol-1-yl)-2-pyrrolidinyl]methanone [ACD/IUPAC Name]
1-Azépanyl[(2S,4S)-1-(3-chlorobenzyl)-4-(1H-tétrazol-1-yl)-2-pyrrolidinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(1H-tetrazol-1-yl)-2-pyrrolidinyl](hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-[(4S)-1-(3-chlorobenzyl)-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.4±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 17.98
ACD/KOC (pH 5.5): 229.58
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.65
ACD/KOC (pH 7.4): 429.83
Polar Surface Area: 67 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 277.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement