{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 861836
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(ncnn1CC)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ncnn1CC
• InChI: InChI=1S/C15H20N4O2/c1-2-19-15(16-11-17-19)9-18-5-6-21-14-4-3-12(10-20)7-13(14)8-18/h3-4,7,11,20H,2,5-6,8-10H2,1H3
• InChIKey: DUZWYLGTEMOYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43892115
• LogD (pH = 7.4): 0.70907944
• Log P: 0.71388453
• Molar Refractivity: 92.6765 cm^3
• Polarizability: 30.747974 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: 0.56
• LOG S: -0.77
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4