N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 858042
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: N1(CC(=O)N(Cc2sccc2)CCOC)C(=O)CCC1C
• Canonical SMILES: COCCN(C(=O)CN1C(C)CCC1=O)Cc1cccs1
• InChI: InChI=1S/C15H22N2O3S/c1-12-5-6-14(18)17(12)11-15(19)16(7-8-20-2)10-13-4-3-9-21-13/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: DMASTGCEKDVQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.44
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.389404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7694136
• LogD (pH = 7.4): 0.7694136
• Log P: 0.7694136
• 摩尔折射率: 81.8196 cm^3
• 极化性: 31.665537 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7