4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 515975
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H24N2O2/c1-16-5-6-19(17(2)10-16)14-25-8-9-27-23-21(15-25)11-20(12-22(23)26)18-4-3-7-24-13-18/h3-7,10-13,26H,8-9,14-15H2,1-2H3
• InChIKey: XSHJXLJJRZAGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2,4-dimethylbenzyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3919418
• LogD (pH = 7.4): 4.08038
• Log P: 4.46275
• Molar Refractivity: 108.7501 cm^3
• Polarizability: 43.000645 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -4.28
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3