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

• ChemBase ID: 826349
• Molecular Formular: C19H19ClF3NO2
• Molecular Mass: 385.8078696
• Monoisotopic Mass: 385.10564119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCC(F)(F)F
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCCC(F)(F)F)CCOc2c(c1)O
• InChI: InChI=1S/C19H19ClF3NO2/c20-16-4-1-3-13(10-16)14-9-15-12-24(6-2-5-19(21,22)23)7-8-26-18(15)17(25)11-14/h1,3-4,9-11,25H,2,5-8,12H2
• InChIKey: DQEBNGJTPFLILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.398061
• LogD (pH = 7.4): 4.852355
• Log P: 5.0472116
• Molar Refractivity: 95.6737 cm^3
• Polarizability: 37.258305 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -4.59
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5