2-(2,5-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 387530
• 分子式: C12H16N4O4S
• 平均质量: 312.34484
• 单一同位素质量: 312.08922601
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)CNC1=O)Cc1nccs1
• InChI: InChI=1S/C12H16N4O4S/c1-20-4-3-15(7-9-13-2-5-21-9)11(18)8-16-10(17)6-14-12(16)19/h2,5H,3-4,6-8H2,1H3,(H,14,19)
• InChIKey: VVIZZKYUUBRLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.59865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6988887
• LogD (pH = 7.4): -1.6987244
• Log P: -1.6986947
• 摩尔折射率: 73.8345 cm^3
• 极化性: 28.496979 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.63
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7