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

• ChemBase ID: 680086
• Molecular Formular: C19H15ClN6O2
• Molecular Mass: 394.8144
• Monoisotopic Mass: 394.09450143
• SMILES: c12c(N3Cc4c(c(cc(c4)c4ncc(cc4)Cl)O)OCC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H15ClN6O2/c20-13-1-2-14(21-7-13)11-5-12-8-26(3-4-28-17(12)15(27)6-11)19-16-18(23-9-22-16)24-10-25-19/h1-2,5-7,9-10,27H,3-4,8H2,(H,22,23,24,25)
• InChIKey: OYZNPVWKRLECKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.303223
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8141918
• LogD (pH = 7.4): 2.908776
• Log P: 2.9171166
• Molar Refractivity: 104.8273 cm^3
• Polarizability: 40.939205 Å^3
• Polar Surface Area: 100.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -4.26
• Polar Surface Area: 100.05 Å^2
• Rotatable Bonds: 2