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

• ChemBase ID: 420887
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(ncnc1)c1c(CNC(=O)CN2Cc3c(OCC2)cccc3)cccc1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(13-24-9-10-27-19-8-4-2-6-17(19)12-24)22-11-16-5-1-3-7-18(16)25-15-21-14-23-25/h1-8,14-15H,9-13H2,(H,22,26)
• InChIKey: DCOQLIVXMDNALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6299392
• LogD (pH = 7.4): 1.5600847
• Log P: 1.6039351
• Molar Refractivity: 104.0468 cm^3
• Polarizability: 39.84059 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: 2.47
• LOG S: -3.96
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5