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

• ChemBase ID: 776704
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(c(nnc1)CCNC(=O)CN1Cc2c(OCC1)cccc2)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N5O2/c1-2-22-13-19-20-16(22)7-8-18-17(23)12-21-9-10-24-15-6-4-3-5-14(15)11-21/h3-6,13H,2,7-12H2,1H3,(H,18,23)
• InChIKey: QDWTYJHVJNWISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88753957
• LogD (pH = 7.4): -0.020444185
• Log P: 0.016377777
• Molar Refractivity: 93.3537 cm^3
• Polarizability: 35.040295 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -2.96
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6