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

• ChemBase编号: 823848
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c([nH]cc1C)CN(C(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-6-7-12(2)17(14(11)4)22-10-16(21)20(5)9-15-18-8-13(3)19-15/h6-8H,9-10H2,1-5H3,(H,18,19)
• InChIKey: ZWAPXBOEHVONSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6563072
• LogD (pH = 7.4): 2.2655568
• Log P: 2.2847712
• 摩尔折射率: 86.8309 cm^3
• 极化性: 33.046104 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5