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

• ChemBase编号: 763968
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(ncnn1CCC)C(NC(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-6-9-22-18(19-11-20-22)15(5)21-16(23)10-24-17-13(3)8-7-12(2)14(17)4/h7-8,11,15H,6,9-10H2,1-5H3,(H,21,23)
• InChIKey: GSNQLMRKQALAHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.237591
• LogD (pH = 7.4): 3.2376273
• Log P: 3.2376301
• 摩尔折射率: 106.2319 cm^3
• 极化性: 35.841084 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.27
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7