ChemSpider 2D Image | N-(1-Benzothiophen-5-ylmethyl)-16-(2-methoxyethyl)-4,13-dioxo-2-oxa-5,9,14-triazabicyclo[16.2.2]docosa-1(20),18,21-triene-16-carboxamide | C31H40N4O5S

N-(1-Benzothiophen-5-ylmethyl)-16-(2-methoxyethyl)-4,13-dioxo-2-oxa-5,9,14-triazabicyclo[16.2.2]docosa-1(20),18,21-triene-16-carboxamide

  • Molecular FormulaC31H40N4O5S
  • Average mass580.738 Da
  • Monoisotopic mass580.271912 Da
  • ChemSpider ID81377682

More details:

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

2-Oxa-5,9,14-triazabicyclo[16.2.2]docosa-18,20,21-triene-16-carboxamide, N-(benzo[b]thien-5-ylmethyl)-16-(2-methoxyethyl)-4,13-dioxo- [ACD/Index Name]
N-(1-Benzothiophen-5-ylmethyl)-16-(2-methoxyethyl)-4,13-dioxo-2-oxa-5,9,14-triazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-carboxamid [German] [ACD/IUPAC Name]
N-(1-Benzothiophen-5-ylmethyl)-16-(2-methoxyethyl)-4,13-dioxo-2-oxa-5,9,14-triazabicyclo[16.2.2]docosa-1(20),18,21-triene-16-carboxamide [ACD/IUPAC Name]
N-(1-Benzothiophén-5-ylméthyl)-16-(2-méthoxyéthyl)-4,13-dioxo-2-oxa-5,9,14-triazabicyclo[16.2.2]docosa-1(20),18,21-triène-16-carboxamide [French] [ACD/IUPAC Name]
N-(1-benzothien-5-ylmethyl)-16-(2-methoxyethyl)-4,13-dioxo-2-oxa-5,9,14-triazabicyclo[16.2.2]docosa-1(20),18,21-triene-16-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 894.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.1±3.0 kJ/mol
Flash Point: 494.9±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 161.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.30
Polar Surface Area: 146 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 504.5±3.0 cm3

Click to predict properties on the Chemicalize site


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