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

• ChemBase ID: 503711
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)OC)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C24H28FN5O3/c1-17(26-23(31)16-33-19-6-4-3-5-7-19)24-28-27-22-10-11-29(12-13-30(22)24)15-18-8-9-20(25)21(14-18)32-2/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: DJPIBLROMYUVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-fluoro-3-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-(1-{7-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-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: 12.273881
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27749738
• LogD (pH = 7.4): 1.4561216
• Log P: 2.0110042
• Molar Refractivity: 123.7182 cm^3
• Polarizability: 46.75364 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.46
• LOG S: -3.86
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7