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

• ChemBase ID: 841993
• Molecular Formular: C19H22FNO2
• Molecular Mass: 315.3818832
• Monoisotopic Mass: 315.16345717
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCCF
• Canonical SMILES: FCCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H22FNO2/c1-14-5-2-3-6-17(14)15-11-16-13-21(8-4-7-20)9-10-23-19(16)18(22)12-15/h2-3,5-6,11-12,22H,4,7-10,13H2,1H3
• InChIKey: KFKNJMLWMONSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6676309
• LogD (pH = 7.4): 3.320001
• Log P: 3.7034774
• Molar Refractivity: 90.7188 cm^3
• Polarizability: 35.841743 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -3.49
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3