N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 757291
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(CN1CCCC1)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)CN1CCCC1)C
• InChI: InChI=1S/C17H26N2O2/c1-3-15-8-4-5-9-16(15)21-13-12-18(2)17(20)14-19-10-6-7-11-19/h4-5,8-9H,3,6-7,10-14H2,1-2H3
• InChIKey: AYXVZAOPDKFSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.094221376
• LogD (pH = 7.4): 1.6624131
• Log P: 2.3163993
• 摩尔折射率: 85.4237 cm^3
• 极化性: 33.19231 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7