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

• ChemBase ID: 331946
• Molecular Formular: C25H31N5O4
• Molecular Mass: 465.54474
• Monoisotopic Mass: 465.2376045
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CCNC(=O)COc1ccccc1)OC
• InChI: InChI=1S/C25H31N5O4/c1-32-21-8-9-22(33-2)19(16-21)17-29-13-11-24-28-27-23(30(24)15-14-29)10-12-26-25(31)18-34-20-6-4-3-5-7-20/h3-9,16H,10-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: RKTWAWKVPOIWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-{2-[7-(2,5-dimethoxybenzyl)-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: 14.781921
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5786034
• LogD (pH = 7.4): 1.0442301
• Log P: 1.3788795
• Molar Refractivity: 130.1705 cm^3
• Polarizability: 49.593666 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.0
• LOG S: -3.32
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 8