N-({6-[4-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 420274
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: n1c(c2ccc(SC)cc2)ccc(c1)CNC(=O)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc(cn1)CNC(=O)C
• InChI: InChI=1S/C15H16N2OS/c1-11(18)16-9-12-3-8-15(17-10-12)13-4-6-14(19-2)7-5-13/h3-8,10H,9H2,1-2H3,(H,16,18)
• InChIKey: QQCKBRLDMLNOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-[4-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({6-[4-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)acetamide
• Synonyms: N-({6-[4-(methylthio)phenyl]pyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.344275
• LogD (pH = 7.4): 2.36126
• Log P: 2.3614812
• Molar Refractivity: 79.3414 cm^3
• Polarizability: 32.02843 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.64
• LOG S: -2.59
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4