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

• ChemBase ID: 315037
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c(onc1C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Cc1noc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H21N3O3/c1-13-5-3-4-6-17(13)15-9-16-11-23(12-19-21-14(2)22-26-19)7-8-25-20(16)18(24)10-15/h3-6,9-10,24H,7-8,11-12H2,1-2H3
• InChIKey: RWCWPFJGDVZVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3622177
• LogD (pH = 7.4): 3.630272
• Log P: 3.6375449
• Molar Refractivity: 100.4333 cm^3
• Polarizability: 38.936687 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -3.11
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3