2-phenoxy-N-{2-[7-(quinolin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide

• ChemBase ID: 574521
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C26H28N6O2/c33-26(19-34-21-6-2-1-3-7-21)28-14-11-24-29-30-25-12-15-31(16-17-32(24)25)18-20-10-13-27-23-9-5-4-8-22(20)23/h1-10,13H,11-12,14-19H2,(H,28,33)
• InChIKey: SEKBCOMRCPCFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-{2-[7-(quinolin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
• IUPAC Traditional name: 2-phenoxy-N-{2-[7-(quinolin-4-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
• Synonyms: 2-phenoxy-N-{2-[7-(4-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5619847
• LogD (pH = 7.4): 1.1994504
• Log P: 1.8518767
• Molar Refractivity: 131.1654 cm^3
• Polarizability: 51.164482 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.88
• LOG S: -4.13
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8