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

• ChemBase ID: 772807
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1n(cc(n1)CN1Cc2c(OCC1)ccc(c2)CO)c1ccccc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-14-15-6-7-19-16(10-15)11-22(8-9-25-19)12-17-13-23(21-20-17)18-4-2-1-3-5-18/h1-7,10,13,24H,8-9,11-12,14H2
• InChIKey: XYVGZINAUBEEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8770697
• LogD (pH = 7.4): 2.3190823
• Log P: 2.3289843
• Molar Refractivity: 96.7199 cm^3
• Polarizability: 37.41046 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: 1.54
• LOG S: -1.96
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4