N-(4-{[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenyl)acetamide

• ChemBase ID: 594288
• Molecular Formular: C24H23FN2O2
• Molecular Mass: 390.4500232
• Monoisotopic Mass: 390.17435621
• SMILES: C1(Oc2c(CN(C1)Cc1ccc(NC(=O)C)cc1)cccc2)c1c(F)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H23FN2O2/c1-17(28)26-20-12-10-18(11-13-20)14-27-15-19-6-2-5-9-23(19)29-24(16-27)21-7-3-4-8-22(21)25/h2-13,24H,14-16H2,1H3,(H,26,28)
• InChIKey: RUAGZOJGOMKHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.483498
• LogD (pH = 7.4): 4.1207085
• Log P: 4.474572
• Molar Refractivity: 113.0697 cm^3
• Polarizability: 42.872097 Å^3
• Polar Surface Area: 41.57 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: 4.65
• LOG S: -5.43
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4