N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[2-(methylsulfanyl)acetyl]morpholin-3-yl}acetamide

• ChemBase ID: 543060
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: N1(C(CC(=O)Nc2c(c(CO)ccc2)C)COCC1)C(=O)CSC
• Canonical SMILES: Cc1c(NC(=O)CC2COCCN2C(=O)CSC)cccc1CO
• InChI: InChI=1S/C17H24N2O4S/c1-12-13(9-20)4-3-5-15(12)18-16(21)8-14-10-23-7-6-19(14)17(22)11-24-2/h3-5,14,20H,6-11H2,1-2H3,(H,18,21)
• InChIKey: QOTCXYDFRKBQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[2-(methylsulfanyl)acetyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[2-(methylsulfanyl)acetyl]morpholin-3-yl}acetamide
• Synonyms: N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[(methylthio)acetyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7672746
• LogD (pH = 7.4): 0.76727456
• Log P: 0.7672746
• Molar Refractivity: 96.4026 cm^3
• Polarizability: 36.58705 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.33
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6