N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 557572
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCc1cccnc1N1CCCCCCC1)C
• InChI: InChI=1S/C18H26N4O3S/c1-14-17(15(2)25-21-14)26(23,24)20-13-16-9-8-10-19-18(16)22-11-6-4-3-5-7-12-22/h8-10,20H,3-7,11-13H2,1-2H3
• InChIKey: CCWMGRQDNOVTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3,5-dimethyl-4-isoxazolesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.347705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7527947
• LogD (pH = 7.4): 2.382017
• Log P: 2.447235
• Molar Refractivity: 102.8376 cm^3
• Polarizability: 38.999783 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.87
• LOG S: -4.12
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4