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

• ChemBase ID: 699756
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C23H24N2O2/c1-2-17-6-8-18(9-7-17)15-25-11-12-27-23-20(16-25)13-19(14-22(23)26)21-5-3-4-10-24-21/h3-10,13-14,26H,2,11-12,15-16H2,1H3
• InChIKey: GUYCOTGEBNCSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0601437
• LogD (pH = 7.4): 4.565131
• Log P: 4.7797475
• Molar Refractivity: 107.9379 cm^3
• Polarizability: 43.08203 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -4.62
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3