2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 723639
• Molecular Formular: C16H18FNOS
• Molecular Mass: 291.3836232
• Monoisotopic Mass: 291.10931342
• SMILES: c1(c(ccs1)C)CN(C(=O)Cc1cc(c(cc1)C)F)C
• Canonical SMILES: CN(C(=O)Cc1ccc(c(c1)F)C)Cc1sccc1C
• InChI: InChI=1S/C16H18FNOS/c1-11-4-5-13(8-14(11)17)9-16(19)18(3)10-15-12(2)6-7-20-15/h4-8H,9-10H2,1-3H3
• InChIKey: ACOBMLHKACWWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.058303
• LogD (pH = 7.4): 4.058303
• Log P: 4.058303
• Molar Refractivity: 80.7825 cm^3
• Polarizability: 30.332188 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.42
• LOG S: -4.25
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4