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

• ChemBase ID: 648211
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-2-20-23-7-5-18(24-20)14-25-8-9-27-21-17(13-25)10-16(11-19(21)26)15-4-3-6-22-12-15/h3-7,10-12,26H,2,8-9,13-14H2,1H3
• InChIKey: DMRXMTCOEYBJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.602737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3836257
• LogD (pH = 7.4): 2.7841406
• Log P: 2.794752
• Molar Refractivity: 104.0611 cm^3
• Polarizability: 41.237144 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -1.53
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 4