N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}methanesulfonamide

• ChemBase ID: 410132
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(NCCNCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCNS(=O)(=O)C
• InChI: InChI=1S/C14H22N2O3S/c1-12(2)11-19-14-6-4-5-13(9-14)10-15-7-8-16-20(3,17)18/h4-6,9,15-16H,1,7-8,10-11H2,2-3H3
• InChIKey: YXRZOGAMOQSTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}methanesulfonamide
• Synonyms: N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8019993
• LogD (pH = 7.4): -0.085119076
• Log P: 0.8654361
• Molar Refractivity: 80.2085 cm^3
• Polarizability: 32.32936 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -2.19
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8