2-{[4-(8-methoxyquinolin-5-yl)phenyl]sulfanyl}acetamide

• ChemBase ID: 858579
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: c1(c2c(nccc2)c(cc1)OC)c1ccc(SCC(=O)N)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc(cc1)SCC(=O)N
• InChI: InChI=1S/C18H16N2O2S/c1-22-16-9-8-14(15-3-2-10-20-18(15)16)12-4-6-13(7-5-12)23-11-17(19)21/h2-10H,11H2,1H3,(H2,19,21)
• InChIKey: HBFOQNPPSHJSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(8-methoxyquinolin-5-yl)phenyl]sulfanyl}acetamide
• IUPAC Traditional name: 2-{[4-(8-methoxyquinolin-5-yl)phenyl]sulfanyl}acetamide
• Synonyms: 2-{[4-(8-methoxyquinolin-5-yl)phenyl]thio}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.197996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6076918
• LogD (pH = 7.4): 2.6083698
• Log P: 2.6083784
• Molar Refractivity: 92.392 cm^3
• Polarizability: 38.41227 Å^3
• Polar Surface Area: 65.21 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: 2.23
• LOG S: -3.47
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5