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

• ChemBase编号: 642276
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(cnn1)CCC)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-8-21-11-19-20-15(21)9-18-16(22)10-23-17-13(3)7-6-12(2)14(17)4/h6-7,11H,5,8-10H2,1-4H3,(H,18,22)
• InChIKey: LENLONIYIMQXJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.863421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0721612
• LogD (pH = 7.4): 2.072277
• Log P: 2.0722797
• 摩尔折射率: 91.7282 cm^3
• 极化性: 34.011448 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: 1.83
• LOG S: -3.08
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7