N-[(2-ethoxyphenyl)methyl]-N-ethyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 658772
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(C(=O)N(Cc2c(OCC)cccc2)CC)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)CC
• InChI: InChI=1S/C22H27N3O3/c1-3-24(15-18-9-5-6-10-20(18)28-4-2)22(27)19-12-21(26)25(16-19)14-17-8-7-11-23-13-17/h5-11,13,19H,3-4,12,14-16H2,1-2H3
• InChIKey: OVINQBOZRHGGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3780724
• LogD (pH = 7.4): 1.449337
• Log P: 1.4503467
• 摩尔折射率: 107.8848 cm^3
• 极化性: 41.639217 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8