2-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol

• ChemBase ID: 317882
• Molecular Formular: C25H26FNO3
• Molecular Mass: 407.4772432
• Monoisotopic Mass: 407.18967192
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C25H26FNO3/c1-25(28,18-30-23-8-3-2-4-9-23)21-10-11-24-20(15-21)17-27(12-13-29-24)16-19-6-5-7-22(26)14-19/h2-11,14-15,28H,12-13,16-18H2,1H3
• InChIKey: CNHITAABIKQMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC Traditional name: 2-{4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• Synonyms: 2-[4-(3-fluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3608203
• LogD (pH = 7.4): 4.5744095
• Log P: 4.669665
• Molar Refractivity: 115.6004 cm^3
• Polarizability: 44.813 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.89
• LOG S: -5.32
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6