4,4,4-trifluoro-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase ID: 514610
• Molecular Formular: C18H17F3N2O3
• Molecular Mass: 366.3343896
• Monoisotopic Mass: 366.11912707
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCC(F)(F)F)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)4-3-16(25)23-6-7-26-17-14(11-23)8-13(9-15(17)24)12-2-1-5-22-10-12/h1-2,5,8-10,24H,3-4,6-7,11H2
• InChIKey: QIAFFKTUSTUVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• Synonyms: 7-pyridin-3-yl-4-(4,4,4-trifluorobutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2141895
• LogD (pH = 7.4): 2.270075
• Log P: 2.2735944
• Molar Refractivity: 88.3375 cm^3
• Polarizability: 34.24805 Å^3
• Polar Surface Area: 62.66 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: 1.81
• LOG S: -3.42
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3