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

• ChemBase编号: 589113
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H21N3O2/c1-11-4-5-12(2)16(13(11)3)21-9-15(20)18-7-6-14-8-17-10-19-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: AQIJGWNNAVDPTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3859433
• LogD (pH = 7.4): 2.1230164
• Log P: 2.175043
• 摩尔折射率: 82.1929 cm^3
• 极化性: 31.282242 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.97
• LOG S: -2.97
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6