4-acetamido-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase ID: 313416
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)NC(=O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22N2O3S/c1-14(23)20-17-7-5-16(6-8-17)19(24)21(11-12-22)13-15-3-9-18(25-2)10-4-15/h3-10,22H,11-13H2,1-2H3,(H,20,23)
• InChIKey: WXDBDYSYJJSNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-acetamido-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide
• Synonyms: 4-(acetylamino)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.748473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1715367
• LogD (pH = 7.4): 2.1715367
• Log P: 2.171537
• Molar Refractivity: 103.4566 cm^3
• Polarizability: 38.657974 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.85