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

• ChemBase ID: 323055
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C21H25NO5/c1-15-3-5-16(6-4-15)17-11-18-13-22(20(24)14-26-10-9-25-2)7-8-27-21(18)19(23)12-17/h3-6,11-12,23H,7-10,13-14H2,1-2H3
• InChIKey: FDJPYEOSAUNLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4482946
• LogD (pH = 7.4): 2.4459105
• Log P: 2.4483252
• Molar Refractivity: 103.0213 cm^3
• Polarizability: 40.904087 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.8
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6