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

• ChemBase ID: 579127
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CC3CCCC3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(CC1CCCC1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H27NO3/c1-16(26)21-8-4-5-9-22(21)18-10-11-23-19(13-18)14-20(28-23)15-25-24(27)12-17-6-2-3-7-17/h4-5,8-11,13,17,20H,2-3,6-7,12,14-15H2,1H3,(H,25,27)
• InChIKey: NSYLQXNUKSHDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9995005
• LogD (pH = 7.4): 3.9995008
• Log P: 3.9995008
• Molar Refractivity: 109.6099 cm^3
• Polarizability: 43.871494 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: 4.65
• LOG S: -6.0
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6