2-[2-(butan-2-yl)phenoxy]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylacetamide

• ChemBase编号: 541407
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)COc1c(C(CC)C)cccc1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)COc1ccccc1C(CC)C)C
• InChI: InChI=1S/C19H28N4O3/c1-5-15(2)16-8-6-7-9-17(16)26-13-19(24)22(3)12-18-21-20-14-23(18)10-11-25-4/h6-9,14-15H,5,10-13H2,1-4H3
• InChIKey: BMHRJEDISYQKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylacetamide
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.546185
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5188498
• LogD (pH = 7.4): 1.5189621
• Log P: 1.5189637
• 摩尔折射率: 102.064 cm^3
• 极化性: 38.54547 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.62
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10