4-[(4-ethoxyphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 659160
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H24N2O3/c1-2-27-21-7-5-17(6-8-21)15-25-10-11-28-23-20(16-25)12-19(13-22(23)26)18-4-3-9-24-14-18/h3-9,12-14,26H,2,10-11,15-16H2,1H3
• InChIKey: IPJGZVDWUPLLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethoxyphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(4-ethoxyphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(4-ethoxybenzyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.604093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1299353
• LogD (pH = 7.4): 3.4982271
• Log P: 3.6350439
• Molar Refractivity: 109.8795 cm^3
• Polarizability: 43.799503 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -3.94
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3