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

• ChemBase ID: 835664
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)OC)C1
• Canonical SMILES: COc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-5-3-4-6-17(14)15-9-16-12-24(7-8-27-21(16)18(25)10-15)19-11-20(26-2)23-13-22-19/h3-6,9-11,13,25H,7-8,12H2,1-2H3
• InChIKey: WLRSHBBQNKKZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644392
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.379927
• LogD (pH = 7.4): 4.4381003
• Log P: 4.4413815
• Molar Refractivity: 105.5062 cm^3
• Polarizability: 40.5693 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -4.84
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3