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

• ChemBase编号: 591074
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C)COc1ccccc1
• InChI: InChI=1S/C25H27N5O2S/c1-18(26-24(31)17-32-20-8-3-2-4-9-20)25-28-27-23-11-12-29(13-14-30(23)25)16-21-15-19-7-5-6-10-22(19)33-21/h2-10,15,18H,11-14,16-17H2,1H3,(H,26,31)
• InChIKey: URZXAHOUMQALDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-benzothiophen-2-ylmethyl)-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-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• 别名: N-{1-[7-(1-benzothien-2-ylmethyl)-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: 12.490943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1781111
• LogD (pH = 7.4): 1.9332126
• Log P: 3.034438
• 摩尔折射率: 130.1628 cm^3
• 极化性: 50.709534 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.76
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7