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

• ChemBase ID: 696290
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C)C
• Canonical SMILES: CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C17H18N2O2/c1-11-7-13-9-14(10-19-12(2)20)21-17(13)15(8-11)16-5-3-4-6-18-16/h3-8,14H,9-10H2,1-2H3,(H,19,20)
• InChIKey: OLPNZJZXQJRTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2598615
• LogD (pH = 7.4): 2.2658408
• Log P: 2.2659175
• Molar Refractivity: 80.5431 cm^3
• Polarizability: 32.520824 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.6
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3