4-[(4-fluorophenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 360288
• Molecular Formular: C20H18FNO2S
• Molecular Mass: 355.4258232
• Monoisotopic Mass: 355.10422804
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C20H18FNO2S/c21-17-5-3-14(4-6-17)12-22-7-8-24-20-16(13-22)10-15(11-18(20)23)19-2-1-9-25-19/h1-6,9-11,23H,7-8,12-13H2
• InChIKey: RLCYDIUZPWMEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(4-fluorobenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.517665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5496416
• LogD (pH = 7.4): 4.5205083
• Log P: 4.5734296
• Molar Refractivity: 97.9309 cm^3
• Polarizability: 38.607304 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.79
• LOG S: -4.58
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3