N-{1-[2-(2-ethoxyphenoxy)ethyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 512696
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N(C1CN(CC1)CCOc1c(OCC)cccc1)(C(=O)C)C
• Canonical SMILES: CCOc1ccccc1OCCN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-4-21-16-7-5-6-8-17(16)22-12-11-19-10-9-15(13-19)18(3)14(2)20/h5-8,15H,4,9-13H2,1-3H3
• InChIKey: JYZZXINDCJVCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(2-ethoxyphenoxy)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-{1-[2-(2-ethoxyphenoxy)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-{1-[2-(2-ethoxyphenoxy)ethyl]pyrrolidin-3-yl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1152991
• LogD (pH = 7.4): 0.6295558
• Log P: 1.2270964
• 摩尔折射率: 86.609 cm^3
• 极化性: 33.945404 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7