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

• ChemBase编号: 704458
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(ncn[nH]1)C(NC(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: O=C(NC(c1[nH]ncn1)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C15H20N4O2/c1-9-5-6-10(2)14(11(9)3)21-7-13(20)18-12(4)15-16-8-17-19-15/h5-6,8,12H,7H2,1-4H3,(H,18,20)(H,16,17,19)
• InChIKey: DQUIHCOACBWEMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.223598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2337646
• LogD (pH = 7.4): 2.1754756
• Log P: 2.2346237
• 摩尔折射率: 81.7433 cm^3
• 极化性: 30.40688 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.04
• LOG S: -3.04
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5