2-methoxy-2-phenyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 468218
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C22H21N3O3/c1-27-21(15-6-3-2-4-7-15)22(26)25-13-18-10-16-8-5-9-19(20(16)28-18)17-11-23-14-24-12-17/h2-9,11-12,14,18,21H,10,13H2,1H3,(H,25,26)
• InChIKey: GAIMSRDWOMKUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-methoxy-2-phenyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-methoxy-2-phenyl-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.661779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4230988
• LogD (pH = 7.4): 2.4231153
• Log P: 2.4231157
• Molar Refractivity: 105.5064 cm^3
• Polarizability: 41.98058 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.24
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5