N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 737430
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(ncnn1CC)C(NC(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N5O2/c1-3-22-17(18-12-19-22)13(2)20-16(23)11-21-8-9-24-15-7-5-4-6-14(15)10-21/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,23)
• InChIKey: AKLFLTVXCHPTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5954075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21548794
• LogD (pH = 7.4): 0.92147166
• Log P: 0.9447153
• Molar Refractivity: 103.158 cm^3
• Polarizability: 35.03043 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.12
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5