N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-2-(pyridin-4-yl)acetamide

• ChemBase ID: 374083
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C(C)C)Cc1ccncc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C18H22N2OS/c1-14(2)20(13-16-5-4-6-17(11-16)22-3)18(21)12-15-7-9-19-10-8-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: XRYKSOLXHCPRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-2-(pyridin-4-yl)acetamide
• IUPAC Traditional name: N-isopropyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-yl)acetamide
• Synonyms: N-isopropyl-N-[3-(methylthio)benzyl]-2-pyridin-4-ylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.046481
• LogD (pH = 7.4): 3.1581204
• Log P: 3.1598043
• Molar Refractivity: 93.3632 cm^3
• Polarizability: 36.17244 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -2.45
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6