N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 522361
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C15H20N4O3/c1-8-5-6-9(2)13(10(8)3)22-7-12(20)16-11(4)14-17-15(21)19-18-14/h5-6,11H,7H2,1-4H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: UVMIZCJOXZNLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 8.382597
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9602644
• LogD (pH = 7.4): 1.9211718
• Log P: 1.9607903
• 摩尔折射率: 81.5487 cm^3
• 极化性: 30.9485 Å^3
• 极化表面积: 91.82 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: 3
• Log P: 1.66
• LOG S: -2.84
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5