1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase ID: 688342
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)Cc2c(C)cccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C23H22N2O3/c1-16-5-2-3-6-17(16)13-22(27)25-9-10-28-23-20(15-25)11-19(12-21(23)26)18-7-4-8-24-14-18/h2-8,11-12,14,26H,9-10,13,15H2,1H3
• InChIKey: KSOXHVDVRYWWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methylphenyl)ethanone
• Synonyms: 4-[(2-methylphenyl)acetyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2266848
• LogD (pH = 7.4): 3.2825704
• Log P: 3.2860894
• Molar Refractivity: 108.0894 cm^3
• Polarizability: 42.713337 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.34
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3