N-[2-methyl-2-(morpholin-4-yl)propyl]-2-oxo-2-(thiophen-2-yl)acetamide

• ChemBase编号: 536526
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: C(=O)(C(=O)NCC(N1CCOCC1)(C)C)c1sccc1
• Canonical SMILES: O=C(C(=O)c1cccs1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C14H20N2O3S/c1-14(2,16-5-7-19-8-6-16)10-15-13(18)12(17)11-4-3-9-20-11/h3-4,9H,5-8,10H2,1-2H3,(H,15,18)
• InChIKey: GBEIWDKPUBWETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-oxo-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-oxo-2-(thiophen-2-yl)acetamide
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-2-oxo-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.359173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87311023
• LogD (pH = 7.4): 1.307755
• Log P: 1.3173981
• 摩尔折射率: 78.0151 cm^3
• 极化性: 30.206284 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5