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

• ChemBase ID: 641709
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: N1(C(=O)C(=O)N)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: NC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C16H15N3O4/c17-15(21)16(22)19-4-5-23-14-12(9-19)6-11(7-13(14)20)10-2-1-3-18-8-10/h1-3,6-8,20H,4-5,9H2,(H2,17,21)
• InChIKey: TYVIRWHLWAJUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• IUPAC Traditional name: 2-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• Synonyms: 2-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.031575125
• LogD (pH = 7.4): 0.08746079
• Log P: 0.09097986
• Molar Refractivity: 81.9434 cm^3
• Polarizability: 32.55858 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -1.94
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 2