4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 622462
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c12c(cnn1cc(cn2)CN1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H20N4O/c1-2-6-18(7-3-1)20-13-24-26-15-17(12-23-22(20)26)14-25-10-11-27-21-9-5-4-8-19(21)16-25/h1-9,12-13,15H,10-11,14,16H2
• InChIKey: LEUWUYUFQFNEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1584184
• LogD (pH = 7.4): 3.5002804
• Log P: 3.6368716
• Molar Refractivity: 116.5593 cm^3
• Polarizability: 41.816902 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.69
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3