4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 436192
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(nc(nc(c1)C)CC)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CCc1nc(C)cc(n1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-4-21-24-16(3)11-22(25-21)26-9-10-28-23-18(14-26)12-17(13-20(23)27)19-8-6-5-7-15(19)2/h5-8,11-13,27H,4,9-10,14H2,1-3H3
• InChIKey: YLXIXEXMTMPGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1901407
• LogD (pH = 7.4): 5.3706846
• Log P: 5.4667416
• Molar Refractivity: 112.5723 cm^3
• Polarizability: 43.440098 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.33
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3