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

• ChemBase编号: 431013
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N(C(c1nc(cs1)C)C)C)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C15H22N4O3S/c1-5-18-6-7-19(15(22)14(18)21)8-12(20)17(4)11(3)13-16-10(2)9-23-13/h9,11H,5-8H2,1-4H3
• InChIKey: DRLYJJSWRMAYNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.390059
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52281636
• LogD (pH = 7.4): -0.52269155
• Log P: -0.52268994
• 摩尔折射率: 86.383 cm^3
• 极化性: 33.12943 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: -0.31
• LOG S: -2.71
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5