(1-methanesulfonylpropan-2-yl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase ID: 397874
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S(=O)(=O)(CC(NCc1c(Oc2c(OC)cccc2)nccc1)C)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(CS(=O)(=O)C)C
• InChI: InChI=1S/C17H22N2O4S/c1-13(12-24(3,20)21)19-11-14-7-6-10-18-17(14)23-16-9-5-4-8-15(16)22-2/h4-10,13,19H,11-12H2,1-3H3
• InChIKey: UBYNYHNUAJEYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methanesulfonylpropan-2-yl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: (1-methanesulfonylpropan-2-yl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• Synonyms: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-(methylsulfonyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66190296
• LogD (pH = 7.4): 0.97610825
• Log P: 1.3472632
• Molar Refractivity: 92.6528 cm^3
• Polarizability: 37.191788 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.0
• LOG S: -0.75
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8