[4-(1H-1,2,3-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 421015
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)[nH]nnc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H14N4O3/c18-8-9-1-2-12-10(5-9)7-17(3-4-20-12)13(19)11-6-14-16-15-11/h1-2,5-6,18H,3-4,7-8H2,(H,14,15,16)
• InChIKey: HTEDVJAIZKMKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,2,3-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(3H-1,2,3-triazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-(1H-1,2,3-triazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.125099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34741473
• LogD (pH = 7.4): -1.3904173
• Log P: -0.25752535
• Molar Refractivity: 72.7744 cm^3
• Polarizability: 26.699774 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.24
• LOG S: -1.45
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2