2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

• ChemBase编号: 451525
• 分子式: C10H13N5O3S
• 平均质量: 283.30692
• 单一同位素质量: 283.0739103
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1snnc1C
• InChI: InChI=1S/C10H13N5O3S/c1-6-7(19-13-12-6)4-14(2)9(17)5-15-8(16)3-11-10(15)18/h3-5H2,1-2H3,(H,11,18)
• InChIKey: QWONIBKBWACKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.295667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5311328
• LogD (pH = 7.4): -1.5311859
• Log P: -1.5311313
• 摩尔折射率: 66.9292 cm^3
• 极化性: 25.071367 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.54
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4