N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(morpholin-3-yl)acetamide

• ChemBase ID: 734170
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: C(=O)(CC1NCCOC1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CC1COCCN1)C
• InChI: InChI=1S/C15H22N2O2S/c1-17(10-12-4-3-5-14(8-12)20-2)15(18)9-13-11-19-7-6-16-13/h3-5,8,13,16H,6-7,9-11H2,1-2H3
• InChIKey: BSPQLVGZTLDGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(morpholin-3-yl)acetamide
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93214417
• LogD (pH = 7.4): 0.7843693
• Log P: 1.3564839
• Molar Refractivity: 83.2092 cm^3
• Polarizability: 32.638054 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.41
• LOG S: -1.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5