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

• ChemBase ID: 513844
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C)C
• InChI: InChI=1S/C27H32N2O3/c1-27(30,20-32-25-7-5-4-6-8-25)23-11-14-26-22(17-23)19-29(15-16-31-26)18-21-9-12-24(13-10-21)28(2)3/h4-14,17,30H,15-16,18-20H2,1-3H3
• InChIKey: AKYYJTLOYBXUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6529822
• LogD (pH = 7.4): 4.2959085
• Log P: 4.635007
• Molar Refractivity: 129.8126 cm^3
• Polarizability: 50.007954 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -5.79
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6