ChemSpider 2D Image | 2-[3-(Benzylsulfanyl)-1H-1,2,4-triazol-5-yl]-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9(2H,8H)-dione | C30H24N6O4S

2-[3-(Benzylsulfanyl)-1H-1,2,4-triazol-5-yl]-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9(2H,8H)-dione

  • Molecular FormulaC30H24N6O4S
  • Average mass564.614 Da
  • Monoisotopic mass564.157959 Da
  • ChemSpider ID28627214

More details:

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

2-[3-(Benzylsulfanyl)-1H-1,2,4-triazol-5-yl]-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridin-1,9(2H,8H)-dion [German] [ACD/IUPAC Name]
2-[3-(Benzylsulfanyl)-1H-1,2,4-triazol-5-yl]-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9(2H,8H)-dione [ACD/IUPAC Name]
2-[3-(Benzylsulfanyl)-1H-1,2,4-triazol-5-yl]-8-(3,4-dihydro-2H-1,5-benzodioxépin-7-ylméthyl)pyrido[4,3-b][1,6]naphtyridine-1,9(2H,8H)-dione [French] [ACD/IUPAC Name]
Pyrido[4,3-b][1,6]naphthyridine-1,9(2H,8H)-dione, 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-8-[3-[(phenylmethyl)thio]-1H-1,2,4-triazol-5-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 948.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.1±3.0 kJ/mol
Flash Point: 527.3±37.1 °C
Index of Refraction: 1.774
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 300.98
ACD/KOC (pH 5.5): 2063.95
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 182.06
ACD/KOC (pH 7.4): 1248.46
Polar Surface Area: 139 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 97.2±5.0 dyne/cm
Molar Volume: 365.0±5.0 cm3

Click to predict properties on the Chemicalize site


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