N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-4-oxopentanamide

• ChemBase ID: 836890
• Molecular Formular: C21H22FNO4S
• Molecular Mass: 403.4670832
• Monoisotopic Mass: 403.12535741
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C(CC(=O)C)C)sc(cc1)C(=O)C
• Canonical SMILES: CC(=O)CC(C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C21H22FNO4S/c1-11(6-12(2)24)21(26)23-10-16-8-14-7-15(22)9-17(20(14)27-16)19-5-4-18(28-19)13(3)25/h4-5,7,9,11,16H,6,8,10H2,1-3H3,(H,23,26)
• InChIKey: DTSRQKZJTXVYNO-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}-2-methyl-4-oxopentanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-4-oxopentanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-4-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8917296
• LogD (pH = 7.4): 2.8917296
• Log P: 2.8917298
• Molar Refractivity: 104.3429 cm^3
• Polarizability: 41.17903 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -5.22
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7