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

• ChemBase ID: 456029
• Molecular Formular: C24H23F2NO2
• Molecular Mass: 395.4417264
• Monoisotopic Mass: 395.16968542
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CN2CCOc3c(C2)cc(cc3)C(Cc2ccccc2)O)cc(c1)F
• InChI: InChI=1S/C24H23F2NO2/c25-21-10-18(11-22(26)14-21)15-27-8-9-29-24-7-6-19(13-20(24)16-27)23(28)12-17-4-2-1-3-5-17/h1-7,10-11,13-14,23,28H,8-9,12,15-16H2
• InChIKey: OPYYGOGXXGZZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1031604
• LogD (pH = 7.4): 4.8728995
• Log P: 4.900875
• Molar Refractivity: 109.994 cm^3
• Polarizability: 41.872364 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.85
• LOG S: -5.2
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5