2-(2H-1,3-benzodioxol-5-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 630780
• 分子式: C13H14N4O4
• 平均质量: 290.27466
• 单一同位素质量: 290.10150495
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H14N4O4/c1-7(12-15-13(19)17-16-12)14-11(18)5-8-2-3-9-10(4-8)21-6-20-9/h2-4,7H,5-6H2,1H3,(H,14,18)(H2,15,16,17,19)
• InChIKey: HIDPHPIFPKCNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.382623
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36066997
• LogD (pH = 7.4): 0.32157955
• Log P: 0.36119586
• 摩尔折射率: 70.9518 cm^3
• 极化性: 27.516876 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.77
• LOG S: -1.97
• 极化表面积: 109.1 Å^2
• 可自由旋转的化学键: 4