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

• ChemBase ID: 497387
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H29N5O2/c1-19-7-9-20(10-8-19)17-28-14-12-23-27-26-22(29(23)16-15-28)11-13-25-24(30)18-31-21-5-3-2-4-6-21/h2-10H,11-18H2,1H3,(H,25,30)
• InChIKey: UMPABHHHSCQFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-{2-[7-(4-methylbenzyl)-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: 14.907171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32239336
• LogD (pH = 7.4): 1.4479938
• Log P: 2.2076435
• Molar Refractivity: 122.2853 cm^3
• Polarizability: 46.310352 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -4.12
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8