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

• ChemBase编号: 747303
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc2c(nsn2)cc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H15N5O3S/c1-18-11(13(21)19(2)14(18)22)6-12(20)15-7-8-3-4-9-10(5-8)17-23-16-9/h3-5,11H,6-7H2,1-2H3,(H,15,20)
• InChIKey: ABWWBFMDFGBCOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20891945
• LogD (pH = 7.4): 0.20891953
• Log P: 0.20891961
• 摩尔折射率: 83.1827 cm^3
• 极化性: 32.502876 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: -1.04
• LOG S: -2.05
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4