N-(2-{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: 355513
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C25H31N5O2/c1-2-20-8-10-21(11-9-20)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)19-32-22-6-4-3-5-7-22/h3-11H,2,12-19H2,1H3,(H,26,31)
• InChIKey: VWNRHUDMRTVMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{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-(2-{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-{2-[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: 14.905597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12359897
• LogD (pH = 7.4): 1.8938799
• Log P: 2.6522121
• Molar Refractivity: 126.8863 cm^3
• Polarizability: 48.15141 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -4.47
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8