N-{[7-(naphthalen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide

• ChemBase ID: 361292
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: n12c(nnc1CCN(Cc1cc3c(cc1)cccc3)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)COc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c32-26(19-33-23-8-2-1-3-9-23)27-17-25-29-28-24-12-13-30(14-15-31(24)25)18-20-10-11-21-6-4-5-7-22(21)16-20/h1-11,16H,12-15,17-19H2,(H,27,32)
• InChIKey: GEMDHLHCAOSOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(naphthalen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{[7-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide
• Synonyms: N-{[7-(2-naphthylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.686001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.005397767
• LogD (pH = 7.4): 1.7571415
• Log P: 2.446686
• Molar Refractivity: 128.9949 cm^3
• Polarizability: 50.21955 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -4.33
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7