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

• ChemBase ID: 857877
• Molecular Formular: C24H22FNO5S
• Molecular Mass: 455.4985832
• Monoisotopic Mass: 455.12027203
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2c(c(OC)ccc2)OC)sc(cc1)C(=O)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22FNO5S/c1-13(27)20-7-8-21(32-20)18-11-15(25)9-14-10-16(31-22(14)18)12-26-24(28)17-5-4-6-19(29-2)23(17)30-3/h4-9,11,16H,10,12H2,1-3H3,(H,26,28)
• InChIKey: VLEJJERBNMQAKY-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}-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.733087
• LogD (pH = 7.4): 3.7330868
• Log P: 3.733087
• Molar Refractivity: 118.9209 cm^3
• Polarizability: 46.316177 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -6.57
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5