N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-fluorophenyl)acetamide

• ChemBase ID: 417863
• Molecular Formular: C25H22FNO3
• Molecular Mass: 403.4454832
• Monoisotopic Mass: 403.15837179
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)Cc3cc(F)ccc3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H22FNO3/c1-16(28)22-7-2-3-8-23(22)18-9-10-24-19(13-18)14-21(30-24)15-27-25(29)12-17-5-4-6-20(26)11-17/h2-11,13,21H,12,14-15H2,1H3,(H,27,29)
• InChIKey: QYKIAIXSDSMUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1190076
• LogD (pH = 7.4): 4.1190076
• Log P: 4.1190076
• Molar Refractivity: 113.3719 cm^3
• Polarizability: 44.611465 Å^3
• Polar Surface Area: 55.4 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: 4.43
• LOG S: -6.28
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6