7-(2-methylphenyl)-4-(oxolane-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 416478
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)C2COCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1COCC1
• InChI: InChI=1S/C21H23NO4/c1-14-4-2-3-5-18(14)16-10-17-12-22(21(24)15-6-8-25-13-15)7-9-26-20(17)19(23)11-16/h2-5,10-11,15,23H,6-9,12-13H2,1H3
• InChIKey: MTPNYMAQTFMYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-(oxolane-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-(tetrahydrofuran-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8017356
• LogD (pH = 7.4): 2.7993162
• Log P: 2.8017666
• Molar Refractivity: 99.5201 cm^3
• Polarizability: 39.486313 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.62
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2