ChemSpider 2D Image | 4-{[2-(1-Azepanylsulfonyl)ethyl](4-pyridinylmethyl)amino}-4-oxobutanoic acid | C18H27N3O5S

4-{[2-(1-Azepanylsulfonyl)ethyl](4-pyridinylmethyl)amino}-4-oxobutanoic acid

  • Molecular FormulaC18H27N3O5S
  • Average mass397.489 Da
  • Monoisotopic mass397.167145 Da
  • ChemSpider ID21531555

More details:

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

3-{[2-(AZEPANE-1-SULFONYL)ETHYL][(PYRIDIN-4-YL)METHYL]CARBAMOYL}PROPANOIC ACID
4-{[2-(1-Azepanylsulfonyl)ethyl](4-pyridinylmethyl)amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[2-(1-Azepanylsulfonyl)ethyl](4-pyridinylmethyl)amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
919748-82-6 [RN]
Acide 4-{[2-(1-azépanylsulfonyl)éthyl](4-pyridinylméthyl)amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-[(hexahydro-1H-azepin-1-yl)sulfonyl]ethyl](4-pyridinylmethyl)amino]-4-oxo- [ACD/Index Name]
3-{[2-(AZEPANE-1-SULFONYL)ETHYL](PYRIDIN-4-YLMETHYL)CARBAMOYL}PROPANOIC ACID
4-((2-(Azepan-1-ylsulfonyl)ethyl)(pyridin-4-ylmethyl)amino)-4-oxobutanoic acid
4-[[2-(azepan-1-ylsulfonyl)ethyl](pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
4-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 648.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 346.0±34.3 °C
    Index of Refraction: 1.588
    Molar Refractivity: 101.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.11
    ACD/LogD (pH 7.4): -1.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 300.4±5.0 cm3

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