7-(3-chlorophenyl)-4-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 586062
• Molecular Formular: C18H19ClFNO2
• Molecular Mass: 335.8003632
• Monoisotopic Mass: 335.10883475
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCF
• Canonical SMILES: FCCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClFNO2/c19-16-4-1-3-13(10-16)14-9-15-12-21(6-2-5-20)7-8-23-18(15)17(22)11-14/h1,3-4,9-11,22H,2,5-8,12H2
• InChIKey: DMGNCUPAKPQVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.73
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.62

JChem

• Molar Refractivity: 90.4824 cm^3
• Polarizability: 35.933304 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.646632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7961278
• LogD (pH = 7.4): 3.4332383
• Log P: 3.7941005