(3-{[(2-methanesulfonylethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate

• ChemBase ID: 425120
• Molecular Formular: C16H25NO4S
• Molecular Mass: 327.439
• Monoisotopic Mass: 327.15042929
• SMILES: S(=O)(=O)(CCNCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCCS(=O)(=O)C)C
• InChI: InChI=1S/C16H25NO4S/c1-11-8-12(2)16(10-21-14(4)18)13(3)15(11)9-17-6-7-22(5,19)20/h8,17H,6-7,9-10H2,1-5H3
• InChIKey: VZILZTJCNNPUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(2-methanesulfonylethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• IUPAC Traditional name: (3-{[(2-methanesulfonylethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• Synonyms: 2,4,6-trimethyl-3-({[2-(methylsulfonyl)ethyl]amino}methyl)benzyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2251914
• LogD (pH = 7.4): 0.49513412
• Log P: 1.425327
• Molar Refractivity: 88.4644 cm^3
• Polarizability: 34.9798 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -2.06
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8