N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 495564
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: n1c(scc1CN(C(=O)CC1C(=O)NCCN1C)C)c1sccc1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-19-6-5-17-15(22)12(19)8-14(21)20(2)9-11-10-24-16(18-11)13-4-3-7-23-13/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,17,22)
• InChIKey: DINOZEOYPOICEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.885389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26203775
• LogD (pH = 7.4): 0.699548
• Log P: 0.7473792
• 摩尔折射率: 104.2578 cm^3
• 极化性: 36.88856 Å^3
• 极化表面积: 65.54 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: 1.68
• LOG S: -1.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5