2-(pyrrolidin-3-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide

• ChemBase编号: 534970
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c(cc(cc1C)C)C)OCCNC(=O)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H26N2O2/c1-12-8-13(2)17(14(3)9-12)21-7-6-19-16(20)10-15-4-5-18-11-15/h8-9,15,18H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: BKAWKJHYRNZRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-3-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-(pyrrolidin-3-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• 别名: N-[2-(mesityloxy)ethyl]-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.978953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9374404
• LogD (pH = 7.4): -0.84502405
• Log P: 2.303266
• 摩尔折射率: 85.3671 cm^3
• 极化性: 33.03782 Å^3
• 极化表面积: 50.36 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: 2.29
• LOG S: -3.27
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6