N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide

• ChemBase编号: 657334
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1C(=O)C(=O)N(CC1)CC)C)C
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H24N4O3S/c1-6-19-7-8-20(16(23)15(19)22)9-13(21)18(5)10(2)14-11(3)24-12(4)17-14/h10H,6-9H2,1-5H3
• InChIKey: SRTGZESSAPBHAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.398226
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11988608
• LogD (pH = 7.4): 0.12312935
• Log P: 0.123170875
• 摩尔折射率: 91.4393 cm^3
• 极化性: 34.87946 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.88
• LOG S: -2.33
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5