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

• ChemBase ID: 400065
• Molecular Formular: C23H22FN5O2
• Molecular Mass: 419.4514832
• Monoisotopic Mass: 419.17575319
• SMILES: n12c(nnc1CCN(Cc1oc3c(c1)cccc3)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H22FN5O2/c24-18-6-3-5-17(12-18)23(30)25-14-22-27-26-21-8-9-28(10-11-29(21)22)15-19-13-16-4-1-2-7-20(16)31-19/h1-7,12-13H,8-11,14-15H2,(H,25,30)
• InChIKey: GJMUPPNCFLOTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5966002
• LogD (pH = 7.4): 1.1774035
• Log P: 2.0163066
• Molar Refractivity: 116.1881 cm^3
• Polarizability: 44.00322 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -4.95
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5