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

• ChemBase ID: 353471
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OC)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)COc1ccccc1
• InChI: InChI=1S/C24H29N5O4/c1-31-20-9-8-18(14-21(20)32-2)16-28-11-10-22-26-27-23(29(22)13-12-28)15-25-24(30)17-33-19-6-4-3-5-7-19/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,30)
• InChIKey: OGKCCTPISXDECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-({7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• Synonyms: N-{[7-(3,4-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.50662
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2182484
• LogD (pH = 7.4): 0.53012717
• Log P: 1.1418668
• Molar Refractivity: 125.4711 cm^3
• Polarizability: 47.757057 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.81
• LOG S: -2.83
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 7