N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylbutanamide

• ChemBase ID: 839711
• Molecular Formular: C15H23NOS
• Molecular Mass: 265.41422
• Monoisotopic Mass: 265.15003536
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCC)CCC
• Canonical SMILES: CCCN(C(=O)CCC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H23NOS/c1-4-6-15(17)16(11-5-2)12-13-7-9-14(18-3)10-8-13/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: JHMJLLGQXHPJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylbutanamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylbutanamide
• Synonyms: N-[4-(methylthio)benzyl]-N-propylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7941887
• LogD (pH = 7.4): 3.794189
• Log P: 3.794189
• Molar Refractivity: 80.1313 cm^3
• Polarizability: 31.163158 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.64
• LOG S: -4.25
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7