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}-3-fluorobenzamide

• ChemBase ID: 674366
• Molecular Formular: C23H24FN5O2
• Molecular Mass: 421.4673632
• Monoisotopic Mass: 421.19140325
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCC3)cc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H24FN5O2/c24-19-3-1-2-18(13-19)23(30)25-14-22-27-26-21-6-8-28(9-10-29(21)22)15-16-4-5-20-17(12-16)7-11-31-20/h1-5,12-13H,6-11,14-15H2,(H,25,30)
• InChIKey: WMJVXZIYJSIORF-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}-3-fluorobenzamide
• 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}-3-fluorobenzamide
• 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}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57978046
• LogD (pH = 7.4): 1.1752721
• Log P: 1.8193995
• Molar Refractivity: 117.2423 cm^3
• Polarizability: 43.207016 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: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -4.85
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5