2-[4-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 451990
• Molecular Formular: C25H33NO4
• Molecular Mass: 411.53382
• Monoisotopic Mass: 411.24095854
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C25H33NO4/c27-13-15-29-23-9-6-19(7-10-23)17-26-12-14-30-24-11-8-21(16-22(24)18-26)25(28)20-4-2-1-3-5-20/h6-11,16,20,25,27-28H,1-5,12-15,17-18H2
• InChIKey: LEWJBIFBZRUVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-({7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenoxy]ethanol
• Synonyms: 2-(4-{[7-[cyclohexyl(hydroxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.193195
• LogD (pH = 7.4): 3.6667604
• Log P: 3.868847
• Molar Refractivity: 118.6941 cm^3
• Polarizability: 46.51036 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.17
• LOG S: -3.86
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7