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

• ChemBase ID: 331582
• Molecular Formular: C24H26FN5O2
• Molecular Mass: 435.4939432
• Monoisotopic Mass: 435.20705332
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCC3)cc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H26FN5O2/c25-20-3-1-2-17(13-20)14-24(31)26-15-23-28-27-22-6-8-29(9-10-30(22)23)16-18-4-5-21-19(12-18)7-11-32-21/h1-5,12-13H,6-11,14-16H2,(H,26,31)
• InChIKey: CQPQNNPULLGRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5996155
• LogD (pH = 7.4): 1.1554335
• Log P: 1.7995648
• Molar Refractivity: 121.2937 cm^3
• Polarizability: 45.25282 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: 6
• H Donor: 1
• Log P: 1.37
• LOG S: -4.54
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6