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

• ChemBase ID: 372949
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: N1(C(=O)c2ccc(cc2)O)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H18N2O4/c24-18-5-3-14(4-6-18)21(26)23-8-9-27-20-17(13-23)10-16(11-19(20)25)15-2-1-7-22-12-15/h1-7,10-12,24-25H,8-9,13H2
• InChIKey: NSBCRFPXTPMCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.474815 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.426536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.429056
• LogD (pH = 7.4): 2.4491146
• Log P: 2.4889374
• Molar Refractivity: 100.9777 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -2.09