7-fluoro-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 512923
• Molecular Formular: C16H14FNO2S
• Molecular Mass: 303.3512632
• Monoisotopic Mass: 303.07292791
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C16H14FNO2S/c1-9-6-7-11(21-9)8-18-16(19)14-10(2)12-4-3-5-13(17)15(12)20-14/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: KYVPYZBYYHPDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-3-methyl-N-[(5-methyl-2-thienyl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0660253
• LogD (pH = 7.4): 4.0660253
• Log P: 4.0660253
• Molar Refractivity: 80.5681 cm^3
• Polarizability: 30.835123 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -5.74
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3