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

• ChemBase ID: 443525
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H21N3O3/c1-13-5-3-4-6-17(13)15-9-16-11-23(12-19-22-21-14(2)26-19)7-8-25-20(16)18(24)10-15/h3-6,9-10,24H,7-8,11-12H2,1-2H3
• InChIKey: FZVZIZOOKWJPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0463412
• LogD (pH = 7.4): 2.33685
• Log P: 2.3446717
• Molar Refractivity: 100.5591 cm^3
• Polarizability: 38.9371 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