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

• ChemBase编号: 485033
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cc2c(nsn2)cc1)C)C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C15H17N5O3S/c1-18(8-9-4-5-10-11(6-9)17-24-16-10)13(21)7-12-14(22)20(3)15(23)19(12)2/h4-6,12H,7-8H2,1-3H3
• InChIKey: YCLISXSSNAIXBI-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)-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.183075
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43259552
• LogD (pH = 7.4): 0.4325956
• Log P: 0.43259567
• 摩尔折射率: 88.0794 cm^3
• 极化性: 34.332047 Å^3
• 极化表面积: 86.71 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: 0
• Log P: -0.75
• LOG S: -2.4
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4