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

• ChemBase编号: 728898
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n12c(nnc1CCN(Cc1c(ccs1)C)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C21H25N5O2S/c1-16-8-12-29-18(16)14-25-9-7-19-23-24-20(26(19)11-10-25)13-22-21(27)15-28-17-5-3-2-4-6-17/h2-6,8,12H,7,9-11,13-15H2,1H3,(H,22,27)
• InChIKey: XNTJUOBCFKDZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({7-[(3-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• 别名: N-({7-[(3-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.497164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.059864
• LogD (pH = 7.4): 0.6745817
• Log P: 1.8835121
• 摩尔折射率: 114.4758 cm^3
• 极化性: 43.133183 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: 1.48
• LOG S: -3.29
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7