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

• ChemBase编号: 446435
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-3-20-9-11-21(12-10-20)17-29-14-13-23-27-28-25(30(23)16-15-29)19(2)26-24(31)18-32-22-7-5-4-6-8-22/h4-12,19H,3,13-18H2,1-2H3,(H,26,31)
• InChIKey: NACKFEXJLPMQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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: 12.473584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5148027
• LogD (pH = 7.4): 2.279361
• Log P: 2.9839637
• 摩尔折射率: 126.6808 cm^3
• 极化性: 48.150265 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: 2.49
• LOG S: -4.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7