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

• ChemBase ID: 470238
• Molecular Formular: C24H23FN2O3S
• Molecular Mass: 438.5144232
• Monoisotopic Mass: 438.14134183
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2cc(N(C)C)ccc2)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C24H23FN2O3S/c1-14(28)21-7-8-22(31-21)20-12-17(25)9-16-11-19(30-23(16)20)13-26-24(29)15-5-4-6-18(10-15)27(2)3/h4-10,12,19H,11,13H2,1-3H3,(H,26,29)
• InChIKey: ICUGWCFQFUSLBQ-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-(dimethylamino)benzamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(dimethylamino)benzamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(dimethylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.148978
• LogD (pH = 7.4): 4.1563783
• Log P: 4.1564736
• Molar Refractivity: 120.4231 cm^3
• Polarizability: 46.068035 Å^3
• Polar Surface Area: 58.64 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: 4.87
• LOG S: -7.52
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5