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

• ChemBase编号: 540361
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(C(=O)N(CCOc2c(CC)cccc2)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-17-8-4-5-10-20(17)28-13-12-24(2)22(27)18-14-21(26)25(15-18)16-19-9-6-7-11-23-19/h4-11,18H,3,12-16H2,1-2H3
• InChIKey: QMDHOKNOOFQRFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8357542
• LogD (pH = 7.4): 1.853213
• Log P: 1.8534405
• 摩尔折射率: 106.984 cm^3
• 极化性: 41.56805 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: 1.6
• LOG S: -2.05
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8