2-(4-propanoylphenoxy)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 830630
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(cnn1)CCC)CNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C17H22N4O3/c1-3-9-21-12-19-20-16(21)10-18-17(23)11-24-14-7-5-13(6-8-14)15(22)4-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,23)
• InChIKey: RMDRQMKJDBRQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propanoylphenoxy)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-propanoylphenoxy)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(4-propionylphenoxy)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.298658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79008037
• LogD (pH = 7.4): 0.7901926
• Log P: 0.790199
• 摩尔折射率: 91.6343 cm^3
• 极化性: 34.312794 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 9