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

• ChemBase编号: 663613
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H16N4O2S/c1-9-6-12(15(21)17-10(9)2)16(22)20(3)8-11-4-5-13-14(7-11)19-23-18-13/h4-7H,8H2,1-3H3,(H,17,21)
• InChIKey: KNIHMCJSHWQRPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5580491
• LogD (pH = 7.4): 1.5579545
• Log P: 1.5580506
• 摩尔折射率: 90.9313 cm^3
• 极化性: 34.41636 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.05
• LOG S: -2.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3