2,2-diphenyl-1-[4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase ID: 409820
• Molecular Formular: C26H29NO2
• Molecular Mass: 387.51396
• Monoisotopic Mass: 387.21982917
• SMILES: c12CN(C(C)C)CCOc2ccc(C(C(c2ccccc2)c2ccccc2)O)c1
• Canonical SMILES: CC(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)C
• InChI: InChI=1S/C26H29NO2/c1-19(2)27-15-16-29-24-14-13-22(17-23(24)18-27)26(28)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,19,25-26,28H,15-16,18H2,1-2H3
• InChIKey: DJBPBBBPATZDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-1-[4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC Traditional name: 1-(4-isopropyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-2,2-diphenylethanol
• Synonyms: 1-(4-isopropyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2,2-diphenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7608428
• LogD (pH = 7.4): 4.516201
• Log P: 5.163158
• Molar Refractivity: 118.6826 cm^3
• Polarizability: 46.31077 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.88
• LOG S: -3.99
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4