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

• ChemBase ID: 405070
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-3-19-22-23-20(27-19)13-24-8-9-26-21-16(12-24)10-15(11-18(21)25)17-7-5-4-6-14(17)2/h4-7,10-11,25H,3,8-9,12-13H2,1-2H3
• InChIKey: BSSOTTUABMSADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethyl-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-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(5-ethyl-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: 9.645658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.76515
• LogD (pH = 7.4): 3.0378294
• Log P: 3.0452077
• Molar Refractivity: 105.186 cm^3
• Polarizability: 40.779736 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.29
• LOG S: -3.67
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4