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

• ChemBase ID: 604102
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H24ClN3O2/c1-3-26-14-19(15(2)24-26)13-25-7-8-28-22-18(12-25)9-17(11-21(22)27)16-5-4-6-20(23)10-16/h4-6,9-11,14,27H,3,7-8,12-13H2,1-2H3
• InChIKey: LHMYQQBRCUYJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.883381
• LogD (pH = 7.4): 4.0795956
• Log P: 4.173662
• Molar Refractivity: 123.8729 cm^3
• Polarizability: 44.339317 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: 3.35
• LOG S: -3.95
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4