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

• ChemBase ID: 487221
• Molecular Formular: C25H25F2NO3
• Molecular Mass: 425.4677064
• Monoisotopic Mass: 425.18025011
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)F
• InChI: InChI=1S/C25H25F2NO3/c26-25(27)31-22-9-6-19(7-10-22)16-28-12-13-30-24-11-8-20(15-21(24)17-28)23(29)14-18-4-2-1-3-5-18/h1-11,15,23,25,29H,12-14,16-17H2
• InChIKey: AESQZIKUIALSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 14.356652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7527544
• LogD (pH = 7.4): 5.1988378
• Log P: 5.384558
• Molar Refractivity: 116.0333 cm^3
• Polarizability: 44.46932 Å^3
• Polar Surface Area: 41.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.93
• LOG S: -5.22
• Polar Surface Area: 41.93 Å^2