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

• ChemBase ID: 680315
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-3-25-20(22-14-23-25)13-24-8-9-27-21-17(12-24)10-16(11-19(21)26)18-7-5-4-6-15(18)2/h4-7,10-11,14,26H,3,8-9,12-13H2,1-2H3
• InChIKey: YVYLXCBICYBAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1396065
• LogD (pH = 7.4): 3.3327053
• Log P: 3.3383157
• Molar Refractivity: 118.0189 cm^3
• Polarizability: 41.60755 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -3.33
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4