N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide

• ChemBase ID: 494370
• Molecular Formular: C28H28FNO6
• Molecular Mass: 493.5234232
• Monoisotopic Mass: 493.19006584
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1cc(c(c(c1)OC)OC)OC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C28H28FNO6/c1-15-8-18-10-20(14-30-28(32)19-12-24(33-3)27(35-5)25(13-19)34-4)36-26(18)22(9-15)21-11-17(16(2)31)6-7-23(21)29/h6-9,11-13,20H,10,14H2,1-5H3,(H,30,32)
• InChIKey: FVYNPLFVAXADEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.325234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.17925
• LogD (pH = 7.4): 4.17925
• Log P: 4.17925
• Molar Refractivity: 133.7513 cm^3
• Polarizability: 51.89314 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.49
• LOG S: -6.83
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 5