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

• ChemBase ID: 586100
• Molecular Formular: C28H28FNO5
• Molecular Mass: 477.5240232
• Monoisotopic Mass: 477.19515122
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C28H28FNO5/c1-16-9-20-13-21(15-30-27(32)12-18-5-8-25(33-3)26(11-18)34-4)35-28(20)23(10-16)22-14-19(17(2)31)6-7-24(22)29/h5-11,14,21H,12-13,15H2,1-4H3,(H,30,32)
• InChIKey: HZJGASXQYVCXRB-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}-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.317086
• LogD (pH = 7.4): 4.317086
• Log P: 4.317086
• Molar Refractivity: 131.3395 cm^3
• Polarizability: 51.417213 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.65
• LOG S: -6.78
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6