2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(oxan-4-yl)acetamide

• ChemBase编号: 824074
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-13-19-21(12-16(22)18-15-7-9-24-10-8-15)17(23)20(13)11-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,22)
• InChIKey: WDNLAOBCNCOHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(oxan-4-yl)acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.084529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4678697
• LogD (pH = 7.4): 0.46786967
• Log P: 0.4678697
• 摩尔折射率: 88.8506 cm^3
• 极化性: 34.13208 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.89
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5