5-{[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase ID: 822238
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-4-2-3-5-17(13)14-8-15-11-22(12-16-10-21-20(24)26-16)6-7-25-19(15)18(23)9-14/h2-5,8-9,16,23H,6-7,10-12H2,1H3,(H,21,24)
• InChIKey: ZBPIVMWGQHULMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-{[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• Synonyms: 5-{[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6466255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5180899
• LogD (pH = 7.4): 2.8394427
• Log P: 2.9719238
• Molar Refractivity: 97.9716 cm^3
• Polarizability: 39.169872 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -2.96
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3