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

• ChemBase ID: 553785
• Molecular Formular: C22H20F2N2O2
• Molecular Mass: 382.4032064
• Monoisotopic Mass: 382.14928433
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(Cc2c(ccc(c2)F)F)C1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O)F
• InChI: InChI=1S/C22H20F2N2O2/c23-19-4-5-20(24)17(11-19)13-26-8-9-28-21-6-3-15(10-18(21)14-26)22(27)16-2-1-7-25-12-16/h1-7,10-12,22,27H,8-9,13-14H2
• InChIKey: MROHCLYOPVVYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7012658
• LogD (pH = 7.4): 3.3755758
• Log P: 3.3945413
• Molar Refractivity: 103.0821 cm^3
• Polarizability: 39.223953 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.92
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4