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

• ChemBase ID: 845390
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-2-16-9-19(24-12-23-16)25-5-6-27-20-14(11-25)7-13(8-18(20)26)17-4-3-15(21)10-22-17/h3-4,7-10,12,26H,2,5-6,11H2,1H3
• InChIKey: CZRNAUDETPEUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6672509
• LogD (pH = 7.4): 4.082264
• Log P: 4.0953026
• Molar Refractivity: 105.1826 cm^3
• Polarizability: 40.870773 Å^3
• Polar Surface Area: 71.37 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: 2.7
• LOG S: -4.3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3