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编号: 503711
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.273881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27749738
• LogD (pH = 7.4): 1.4561216
• Log P: 2.0110042
• 摩尔折射率: 123.7182 cm^3
• 极化性: 46.75364 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.86
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7