2,3-dimethyl-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 323953
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)c1c(c(ccc1)C)C)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C23H23N3O2/c1-14-9-17-11-18(12-26-23(27)19-6-4-5-15(2)16(19)3)28-22(17)20(10-14)21-13-24-7-8-25-21/h4-10,13,18H,11-12H2,1-3H3,(H,26,27)
• InChIKey: ZDYBXNZGMDKBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethyl-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 2,3-dimethyl-N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.696117 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.368883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.929259
• LogD (pH = 7.4): 3.9292624
• Log P: 3.9292624
• Molar Refractivity: 109.1391 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -6.04