2-(1-methyl-1H-pyrrol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylacetamide

• ChemBase ID: 686254
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)C(=O)c1cccn1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22N2O2S/c1-4-11-20(13-14-7-9-15(23-3)10-8-14)18(22)17(21)16-6-5-12-19(16)2/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: JTAGQCVRSTYBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylacetamide
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylacetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-2-yl)-N-[4-(methylthio)benzyl]-2-oxo-N-propylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.586479
• LogD (pH = 7.4): 3.586479
• Log P: 3.586479
• Molar Refractivity: 96.0484 cm^3
• Polarizability: 36.581375 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.8
• LOG S: -4.0
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 7