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

• ChemBase编号: 497387
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H29N5O2/c1-19-7-9-20(10-8-19)17-28-14-12-23-27-26-22(29(23)16-15-28)11-13-25-24(30)18-31-21-5-3-2-4-6-21/h2-10H,11-18H2,1H3,(H,25,30)
• InChIKey: UMPABHHHSCQFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-methylphenyl)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-(2-{7-[(4-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-{2-[7-(4-methylbenzyl)-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: 14.907171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32239336
• LogD (pH = 7.4): 1.4479938
• Log P: 2.2076435
• 摩尔折射率: 122.2853 cm^3
• 极化性: 46.310352 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8