N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 537968
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H16N4O3S/c1-19(9-11-5-6-12-13(8-11)18-24-17-12)15(21)10-20-7-3-4-14(23-2)16(20)22/h3-8H,9-10H2,1-2H3
• InChIKey: PUXVYXOTWPIADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.278538
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0930358
• LogD (pH = 7.4): 1.0930359
• Log P: 1.093036
• 摩尔折射率: 92.4558 cm^3
• 极化性: 35.129307 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.39
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5