4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

• ChemBase ID: 657369
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H19N3O2S/c1-22(13-15-12-20-17-4-2-3-5-18(17)21-15)19(24)14-6-8-16(9-7-14)25-11-10-23/h2-9,12,23H,10-11,13H2,1H3
• InChIKey: YCXYQYBIWXZRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• Synonyms: 4-[(2-hydroxyethyl)thio]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.34
• LOG S: -2.92
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.0814168
• LogD (pH = 7.4): 2.0814452
• Log P: 2.0814455
• Molar Refractivity: 99.667 cm^3
• Polarizability: 39.512653 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.482788
• H Acceptors: 4
• H Donor: 1