4-(2-phenylpropyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 604560
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H24N2O2/c1-17(18-6-3-2-4-7-18)15-25-10-11-27-23-21(16-25)12-20(13-22(23)26)19-8-5-9-24-14-19/h2-9,12-14,17,26H,10-11,15-16H2,1H3
• InChIKey: WFBYOUJLDPMYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2336766
• LogD (pH = 7.4): 3.0298645
• Log P: 3.8860538
• Molar Refractivity: 107.8943 cm^3
• Polarizability: 43.083355 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: 4.33
• LOG S: -4.21
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4