1-phenoxy-2-[4-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol

• ChemBase ID: 323426
• Molecular Formular: C22H26F3NO3
• Molecular Mass: 409.4419496
• Monoisotopic Mass: 409.18647836
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc1OCCN(C2)CCCC(F)(F)F
• Canonical SMILES: FC(CCCN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C)(F)F
• InChI: InChI=1S/C22H26F3NO3/c1-21(27,16-29-19-6-3-2-4-7-19)18-8-9-20-17(14-18)15-26(12-13-28-20)11-5-10-22(23,24)25/h2-4,6-9,14,27H,5,10-13,15-16H2,1H3
• InChIKey: ZHHMYVGFXUHPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-2-[4-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol
• IUPAC Traditional name: 1-phenoxy-2-[4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• Synonyms: 1-phenoxy-2-[4-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5498567
• LogD (pH = 7.4): 4.076934
• Log P: 4.3165507
• Molar Refractivity: 105.4283 cm^3
• Polarizability: 40.266068 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.36
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7