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

• ChemBase ID: 753634
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: S(=O)(=O)(CC(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CS(=O)(=O)C
• InChI: InChI=1S/C19H21NO5S/c1-13-5-3-4-6-16(13)14-9-15-11-20(18(22)12-26(2,23)24)7-8-25-19(15)17(21)10-14/h3-6,9-10,21H,7-8,11-12H2,1-2H3
• InChIKey: YFMIZCMPGPJPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4958315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5259095
• LogD (pH = 7.4): 1.492734
• Log P: 1.526347
• Molar Refractivity: 99.2493 cm^3
• Polarizability: 40.01522 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -4.28
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3