4-(2-ethylbenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 826631
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H22N2O3/c1-2-16-6-3-4-8-20(16)23(27)25-10-11-28-22-19(15-25)12-18(13-21(22)26)17-7-5-9-24-14-17/h3-9,12-14,26H,2,10-11,15H2,1H3
• InChIKey: DKXIJGPMTDHBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylbenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-ethylbenzoyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2-ethylbenzoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.691088
• LogD (pH = 7.4): 3.7469735
• Log P: 3.7504928
• Molar Refractivity: 108.639 cm^3
• Polarizability: 42.492176 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: 2.33
• LOG S: -3.92
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3