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

• ChemBase ID: 747410
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cnc(nc1)N
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H19ClN4O2/c21-17-3-1-2-14(7-17)15-6-16-12-25(4-5-27-19(16)18(26)8-15)11-13-9-23-20(22)24-10-13/h1-3,6-10,26H,4-5,11-12H2,(H2,22,23,24)
• InChIKey: DWEFCRNDOIIEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64228
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.322538
• LogD (pH = 7.4): 3.148397
• Log P: 3.183974
• Molar Refractivity: 106.9401 cm^3
• Polarizability: 41.513508 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -2.67
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3