N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 678597
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1C(=O)CCC1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CN1CCCC1=O
• InChI: InChI=1S/C14H21N3O2S/c1-9(14-10(2)20-11(3)15-14)16(4)13(19)8-17-7-5-6-12(17)18/h9H,5-8H2,1-4H3
• InChIKey: OQBWFHVVWFZWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.418818
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56160235
• LogD (pH = 7.4): 0.5648456
• Log P: 0.56488717
• 摩尔折射率: 78.1445 cm^3
• 极化性: 29.938795 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.96
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4