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

• ChemBase编号: 659068
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H16N4O4S/c1-15(2)13(21)19(14(22)23-15)8-12(20)18(3)7-9-4-5-10-11(6-9)17-24-16-10/h4-6H,7-8H2,1-3H3
• InChIKey: ISDJWAMFBZUQLK-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-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.078022
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4906411
• LogD (pH = 7.4): 1.4906414
• Log P: 1.4906414
• 摩尔折射率: 85.9954 cm^3
• 极化性: 33.909454 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.84
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4