2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase ID: 477654
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: C(=O)(NCc1nccc(c1)OC)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1nccc(c1)OC)O
• InChI: InChI=1S/C12H18N2O3S/c1-17-10-3-5-13-9(7-10)8-14-12(16)11(15)4-6-18-2/h3,5,7,11,15H,4,6,8H2,1-2H3,(H,14,16)
• InChIKey: NHTDFFFGUXZCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylsulfanyl)butanamide
• Synonyms: 2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylthio)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.714109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28491187
• LogD (pH = 7.4): 0.021001672
• Log P: 0.026933627
• Molar Refractivity: 71.0441 cm^3
• Polarizability: 27.907452 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.59
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7