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

• ChemBase ID: 446435
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-3-20-9-11-21(12-10-20)17-29-14-13-23-27-28-25(30(23)16-15-29)19(2)26-24(31)18-32-22-7-5-4-6-8-22/h4-12,19H,3,13-18H2,1-2H3,(H,26,31)
• InChIKey: NACKFEXJLPMQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-ethylphenyl)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-(1-{7-[(4-ethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-{1-[7-(4-ethylbenzyl)-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: 12.473584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5148027
• LogD (pH = 7.4): 2.279361
• Log P: 2.9839637
• Molar Refractivity: 126.6808 cm^3
• Polarizability: 48.150265 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: 2.49
• LOG S: -4.42
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7