N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 703723
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H14N4O2S/c1-8-5-11(15(21)17-9(8)2)14(20)16-7-10-3-4-12-13(6-10)19-22-18-12/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: LIGPNRYMGZFDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.003334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3343731
• LogD (pH = 7.4): 1.3342787
• Log P: 1.3343745
• 摩尔折射率: 86.0346 cm^3
• 极化性: 32.578587 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.42
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3