2-(5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 331871
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CC(=O)OC21CCCC2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c21-16(25)13-17-22-19(15-12-18(26)27-20(15)9-4-5-10-20)24(23-17)11-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H2,21,25)
• InChIKey: AROAQFFJUYYJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1-(2-phenylethyl)-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-(2-oxo-1-oxaspiro[4.4]non-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.726217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1908078
• LogD (pH = 7.4): 2.1908267
• Log P: 2.190827
• 摩尔折射率: 110.7876 cm^3
• 极化性: 38.331196 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6