N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-4-ynamide

• ChemBase ID: 782666
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)CCC#C
• Canonical SMILES: OCCN(C(=O)CCC#C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H19NO2S/c1-3-4-5-15(18)16(10-11-17)12-13-6-8-14(19-2)9-7-13/h1,6-9,17H,4-5,10-12H2,2H3
• InChIKey: GWSMEZMMYBTHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-4-ynamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-4-ynamide
• Synonyms: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]pent-4-ynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8621705
• LogD (pH = 7.4): 1.8621705
• Log P: 1.8621705
• Molar Refractivity: 80.2136 cm^3
• Polarizability: 30.669523 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.85
• LOG S: -2.8
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8