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

• ChemBase ID: 566849
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H27N5O3/c31-25(18-32-20-7-2-1-3-8-20)26-12-10-23-27-28-24-11-13-29(14-15-30(23)24)17-21-16-19-6-4-5-9-22(19)33-21/h1-9,16H,10-15,17-18H2,(H,26,31)
• InChIKey: KUWVUSIOSQWNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.641157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8678886
• LogD (pH = 7.4): 0.9063764
• Log P: 1.7733467
• Molar Refractivity: 125.9627 cm^3
• Polarizability: 48.92167 Å^3
• Polar Surface Area: 85.42 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: 1.55
• LOG S: -4.21
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8