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

• ChemBase编号: 444698
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ccn1)CC)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: CCn1ccnc1CNC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-20-9-8-18-15(20)10-19-16(21)11-22-17-13(3)7-6-12(2)14(17)4/h6-9H,5,10-11H2,1-4H3,(H,19,21)
• InChIKey: YVBRBDURYOHNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.972665
• LogD (pH = 7.4): 2.4933267
• Log P: 2.510209
• 摩尔折射率: 86.988 cm^3
• 极化性: 33.04103 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.55
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6