N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 528943
• Molecular Formular: C19H20FNO3S
• Molecular Mass: 361.4304032
• Monoisotopic Mass: 361.11479273
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCC)sc(cc1)C(=O)C
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H20FNO3S/c1-3-4-18(23)21-10-14-8-12-7-13(20)9-15(19(12)24-14)17-6-5-16(25-17)11(2)22/h5-7,9,14H,3-4,8,10H2,1-2H3,(H,21,23)
• InChIKey: XVKJJIQVZHCWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3393598
• LogD (pH = 7.4): 3.3393598
• Log P: 3.3393598
• Molar Refractivity: 94.5519 cm^3
• Polarizability: 37.404556 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -5.52
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4