N-tert-butyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 659750
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-15-7-5-6-8-18(15)16-11-17-13-24(14-20(26)23-22(2,3)4)9-10-27-21(17)19(25)12-16/h5-8,11-12,25H,9-10,13-14H2,1-4H3,(H,23,26)
• InChIKey: ZQCBOMGANWMKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC Traditional name: N-tert-butyl-2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• Synonyms: N-(tert-butyl)-2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6831338
• LogD (pH = 7.4): 3.3668015
• Log P: 3.391204
• Molar Refractivity: 107.8623 cm^3
• Polarizability: 42.912468 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -5.02
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4