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

• ChemBase ID: 345497
• Molecular Formular: C26H33N5O4
• Molecular Mass: 479.57132
• Monoisotopic Mass: 479.25325456
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C26H33N5O4/c1-3-34-23-17-20(9-10-22(23)33-2)18-30-14-12-25-29-28-24(31(25)16-15-30)11-13-27-26(32)19-35-21-7-5-4-6-8-21/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,27,32)
• InChIKey: BJSNMJOGBXUGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3-ethoxy-4-methoxyphenyl)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-[(3-ethoxy-4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-{2-[7-(3-ethoxy-4-methoxybenzyl)-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: 14.865591
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.62778187
• LogD (pH = 7.4): 1.1212904
• Log P: 1.7356875
• Molar Refractivity: 134.9191 cm^3
• Polarizability: 51.43414 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.18
• LOG S: -3.97
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 8