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

• ChemBase ID: 347302
• Molecular Formular: C22H20F2N2O2
• Molecular Mass: 382.4032064
• Monoisotopic Mass: 382.14928433
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1c(c(F)ccc1)F
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccc(c1F)F)c1cccnc1
• InChI: InChI=1S/C22H20F2N2O2/c23-19-5-1-3-17(21(19)24)13-26-9-10-28-20-7-6-15(11-18(20)14-26)22(27)16-4-2-8-25-12-16/h1-8,11-12,22,27H,9-10,13-14H2
• InChIKey: MYLPBAMJTGINMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.490644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6908488
• LogD (pH = 7.4): 3.3750129
• Log P: 3.3945413
• Molar Refractivity: 103.0821 cm^3
• Polarizability: 39.22141 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.88