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

• ChemBase ID: 331500
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C)COc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-17(25-23(30)15-31-19-5-3-2-4-6-19)24-27-26-22-9-10-28(11-12-29(22)24)14-18-7-8-20-21(13-18)33-16-32-20/h2-8,13,17H,9-12,14-16H2,1H3,(H,25,30)
• InChIKey: OFSIOUOISYSEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(2H-1,3-benzodioxol-5-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-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• Synonyms: N-{1-[7-(1,3-benzodioxol-5-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: 12.311367
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.66587764
• LogD (pH = 7.4): 1.0735931
• Log P: 1.6492071
• Molar Refractivity: 122.8055 cm^3
• Polarizability: 47.03172 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.03
• LOG S: -3.14
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 7