ChemSpider 2D Image | (7-Methyl-2-oxo-2H-chromen-4-yl)methyl 2-{[2-(adamantan-1-ylamino)-2-oxoethyl]sulfanyl}benzoate | C30H31NO5S

(7-Methyl-2-oxo-2H-chromen-4-yl)methyl 2-{[2-(adamantan-1-ylamino)-2-oxoethyl]sulfanyl}benzoate

  • Molecular FormulaC30H31NO5S
  • Average mass517.636 Da
  • Monoisotopic mass517.192322 Da
  • ChemSpider ID11692189

More details:

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

(7-Methyl-2-oxo-2H-chromen-4-yl)methyl 2-{[2-(adamantan-1-ylamino)-2-oxoethyl]sulfanyl}benzoate [ACD/IUPAC Name]
(7-Methyl-2-oxo-2H-chromen-4-yl)methyl-2-{[2-(adamantan-1-ylamino)-2-oxoethyl]sulfanyl}benzoat [German] [ACD/IUPAC Name]
2-{[2-(Adamantan-1-ylamino)-2-oxoéthyl]sulfanyl}benzoate de (7-méthyl-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-oxo-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl]thio]-, (7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl ester [ACD/Index 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: 749.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 406.8±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9815.42
ACD/KOC (pH 5.5): 25060.99
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9815.43
ACD/KOC (pH 7.4): 25060.99
Polar Surface Area: 107 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 385.5±5.0 cm3

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