N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 864735
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(C(NC(=O)CSc2ccncc2)C)c(ccc(c1)C)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CSc1ccncc1
• InChI: InChI=1S/C17H20N2OS/c1-12-4-5-13(2)16(10-12)14(3)19-17(20)11-21-15-6-8-18-9-7-15/h4-10,14H,11H2,1-3H3,(H,19,20)
• InChIKey: PQOHHGCYKJGOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.033108
• LogD (pH = 7.4): 3.1335752
• Log P: 3.1350644
• Molar Refractivity: 88.7249 cm^3
• Polarizability: 34.17703 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.76
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5