ChemSpider 2D Image | 10-Isopropyl-13-(3-{4-[5-(methylsulfonyl)-4-pyrimidinyl]-1-piperidinyl}-3-oxopropyl)-2,3,4,5,6,7,10,11-octahydro-1,7,10-benzoxadiazacyclotridecin-8(9H)-one | C30H43N5O5S

10-Isopropyl-13-(3-{4-[5-(methylsulfonyl)-4-pyrimidinyl]-1-piperidinyl}-3-oxopropyl)-2,3,4,5,6,7,10,11-octahydro-1,7,10-benzoxadiazacyclotridecin-8(9H)-one

  • Molecular FormulaC30H43N5O5S
  • Average mass585.758 Da
  • Monoisotopic mass585.298462 Da
  • ChemSpider ID77203172

More details:

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

1,7,10-Benzoxadiazacyclotridecin-8(9H)-one, 2,3,4,5,6,7,10,11-octahydro-10-(1-methylethyl)-13-[3-[4-[5-(methylsulfonyl)-4-pyrimidinyl]-1-piperidinyl]-3-oxopropyl]- [ACD/Index Name]
10-Isopropyl-13-(3-{4-[5-(methylsulfonyl)-4-pyrimidinyl]-1-piperidinyl}-3-oxopropyl)-2,3,4,5,6,7,10,11-octahydro-1,7,10-benzoxadiazacyclotridecin-8(9H)-on [German] [ACD/IUPAC Name]
10-Isopropyl-13-(3-{4-[5-(methylsulfonyl)-4-pyrimidinyl]-1-piperidinyl}-3-oxopropyl)-2,3,4,5,6,7,10,11-octahydro-1,7,10-benzoxadiazacyclotridecin-8(9H)-one [ACD/IUPAC Name]
10-Isopropyl-13-(3-{4-[5-(méthylsulfonyl)-4-pyrimidinyl]-1-pipéridinyl}-3-oxopropyl)-2,3,4,5,6,7,10,11-octahydro-1,7,10-benzoxadiazacyclotridécin-8(9H)-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 826.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 453.5±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 157.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.84
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 110.35
Polar Surface Area: 130 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 496.1±3.0 cm3

Click to predict properties on the Chemicalize site


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