2,2,2-trifluoro-N-{2-[(3-methyl-1-benzothiophen-2-yl)formamido]ethyl}acetamide

• ChemBase ID: 563248
• Molecular Formular: C14H13F3N2O2S
• Molecular Mass: 330.3254296
• Monoisotopic Mass: 330.06498333
• SMILES: c1(sc2c(c1C)cccc2)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2S/c1-8-9-4-2-3-5-10(9)22-11(8)12(20)18-6-7-19-13(21)14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20)(H,19,21)
• InChIKey: QYVZKMRBOSCDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{2-[(3-methyl-1-benzothiophen-2-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{2-[(3-methyl-1-benzothiophen-2-yl)formamido]ethyl}acetamide
• Synonyms: 3-methyl-N-{2-[(trifluoroacetyl)amino]ethyl}-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.319252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.669776
• LogD (pH = 7.4): 1.983624
• Log P: 2.7236392
• Molar Refractivity: 76.6023 cm^3
• Polarizability: 29.023972 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.65
• LOG S: -4.73
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4