ethyl[2-(4-methanesulfonylphenoxy)hex-5-en-1-yl]methylamine

• ChemBase ID: 581603
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: S(=O)(=O)(c1ccc(OC(CN(CC)C)CCC=C)cc1)C
• Canonical SMILES: C=CCCC(Oc1ccc(cc1)S(=O)(=O)C)CN(CC)C
• InChI: InChI=1S/C16H25NO3S/c1-5-7-8-15(13-17(3)6-2)20-14-9-11-16(12-10-14)21(4,18)19/h5,9-12,15H,1,6-8,13H2,2-4H3
• InChIKey: VLOQWLDMMOINGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(4-methanesulfonylphenoxy)hex-5-en-1-yl]methylamine
• IUPAC Traditional name: ethyl[2-(4-methanesulfonylphenoxy)hex-5-en-1-yl]methylamine
• Synonyms: N-ethyl-N-methyl-2-[4-(methylsulfonyl)phenoxy]hex-5-en-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.725138
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26592043
• LogD (pH = 7.4): 1.9996502
• Log P: 2.5555823
• Molar Refractivity: 87.4814 cm^3
• Polarizability: 34.837765 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -1.25
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9