2-(4-acetylphenoxy)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 341026
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)C(=O)C)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C23H21N3O4/c1-15(27)16-6-8-18(9-7-16)29-14-21(28)26-13-19-12-17-4-2-5-20(22(17)30-19)23-24-10-3-11-25-23/h2-11,19H,12-14H2,1H3,(H,26,28)
• InChIKey: WKWZQSQBKLXKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-acetylphenoxy)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-(4-acetylphenoxy)-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3324707
• LogD (pH = 7.4): 2.3324842
• Log P: 2.3324847
• Molar Refractivity: 121.3349 cm^3
• Polarizability: 43.185143 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -4.34
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 7