2-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-phenylpropanamide

• ChemBase ID: 523734
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: C(=O)(C(c1ccccc1)(O)C)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C(c1ccccc1)(O)C)C
• InChI: InChI=1S/C18H21NO2S/c1-18(21,15-9-5-4-6-10-15)17(20)19(2)13-14-8-7-11-16(12-14)22-3/h4-12,21H,13H2,1-3H3
• InChIKey: XZCGPPZPDBRMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-phenylpropanamide
• IUPAC Traditional name: 2-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-phenylpropanamide
• Synonyms: 2-hydroxy-N-methyl-N-[3-(methylthio)benzyl]-2-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.339735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3217013
• LogD (pH = 7.4): 3.3216963
• Log P: 3.3217013
• Molar Refractivity: 92.4042 cm^3
• Polarizability: 35.839382 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.17
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5