N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 685524
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NCc1cc2c(nsn2)cc1)(C)C
• Canonical SMILES: O=C(CN1C(=O)NC(=O)C1(C)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H15N5O3S/c1-14(2)12(21)16-13(22)19(14)7-11(20)15-6-8-3-4-9-10(5-8)18-23-17-9/h3-5H,6-7H2,1-2H3,(H,15,20)(H,16,21,22)
• InChIKey: IFFXYFABYDUPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.144598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53779477
• LogD (pH = 7.4): 0.5370323
• Log P: 0.53780466
• 摩尔折射率: 83.0485 cm^3
• 极化性: 32.502876 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 0.4
• LOG S: -1.97
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4