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

• ChemBase ID: 733344
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H21NO3/c1-3-18(22)20-8-9-23-19-15(12-20)10-14(11-17(19)21)16-7-5-4-6-13(16)2/h4-7,10-11,21H,3,8-9,12H2,1-2H3
• InChIKey: ZXZRUKWPOILURD-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]propan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 7-(2-methylphenyl)-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.369927
• LogD (pH = 7.4): 3.3675072
• Log P: 3.369958
• Molar Refractivity: 90.1513 cm^3
• Polarizability: 35.85366 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.96
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2