7-(pyridin-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 564565
• Molecular Formular: C22H19F3N2O2
• Molecular Mass: 400.3936696
• Monoisotopic Mass: 400.13986252
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C22H19F3N2O2/c23-22(24,25)18-6-4-15(5-7-18)13-27-9-10-29-21-17(14-27)11-16(12-20(21)28)19-3-1-2-8-26-19/h1-8,11-12,28H,9-10,13-14H2
• InChIKey: PRVHBIUOZMXLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pyridin-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(pyridin-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-pyridinyl)-4-[4-(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.45651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2301533
• LogD (pH = 7.4): 4.567573
• Log P: 4.699606
• Molar Refractivity: 104.2694 cm^3
• Polarizability: 40.330894 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: 4.51
• LOG S: -5.18
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3