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

• ChemBase ID: 759723
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-3-25-14-17(12-23-25)13-24-8-9-27-22-19(15-24)10-18(11-21(22)26)20-7-5-4-6-16(20)2/h4-7,10-12,14,26H,3,8-9,13,15H2,1-2H3
• InChIKey: LWCXCMLECJJCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.646192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.819039
• LogD (pH = 7.4): 3.8850615
• Log P: 3.951669
• Molar Refractivity: 119.5178 cm^3
• Polarizability: 42.509132 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -3.23
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4