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

• ChemBase ID: 414878
• Molecular Formular: C20H16ClN5O2
• Molecular Mass: 393.82634
• Monoisotopic Mass: 393.09925246
• SMILES: c12c(N3Cc4c(c(cc(c4)c4cc(Cl)ccc4)O)OCC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H16ClN5O2/c21-15-3-1-2-12(7-15)13-6-14-9-26(4-5-28-18(14)16(27)8-13)20-17-19(23-10-22-17)24-11-25-20/h1-3,6-8,10-11,27H,4-5,9H2,(H,22,23,24,25)
• InChIKey: IZICFIAZDKAALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.426103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.646494
• LogD (pH = 7.4): 3.7419288
• Log P: 3.7489388
• Molar Refractivity: 107.3562 cm^3
• Polarizability: 41.809414 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.65
• LOG S: -5.19
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 2