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

• ChemBase ID: 464370
• Molecular Formular: C20H21FN2O4S
• Molecular Mass: 404.4551432
• Monoisotopic Mass: 404.12060638
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCNC(=O)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)CCNC(=O)C
• InChI: InChI=1S/C20H21FN2O4S/c1-11(24)17-3-4-18(28-17)16-9-14(21)7-13-8-15(27-20(13)16)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: NDTLFMPDGXOLGE-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}-3-acetamidopropanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3259846
• LogD (pH = 7.4): 1.3259846
• Log P: 1.3259847
• Molar Refractivity: 102.8269 cm^3
• Polarizability: 40.497864 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -4.93
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7