1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol

• ChemBase ID: 525879
• Molecular Formular: C27H26FN3O2
• Molecular Mass: 443.5126432
• Monoisotopic Mass: 443.20090531
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C27H26FN3O2/c28-24-9-6-20(7-10-24)27-23(16-29-30-27)18-31-12-13-33-26-11-8-21(15-22(26)17-31)25(32)14-19-4-2-1-3-5-19/h1-11,15-16,25,32H,12-14,17-18H2,(H,29,30)
• InChIKey: SCTBNSAPSCMRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol
• IUPAC Traditional name: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-2-phenylethanol
• Synonyms: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2962866
• LogD (pH = 7.4): 4.841259
• Log P: 5.0954328
• Molar Refractivity: 128.2292 cm^3
• Polarizability: 49.983162 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -5.11
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6