N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 434456
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H16N4O2S/c1-11-3-2-4-16(22)20(11)8-7-15(21)17-10-12-5-6-13-14(9-12)19-23-18-13/h2-6,9H,7-8,10H2,1H3,(H,17,21)
• InChIKey: BFUAODATHCLLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.869604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4424422
• LogD (pH = 7.4): 1.4424423
• Log P: 1.4424423
• 摩尔折射率: 91.359 cm^3
• 极化性: 34.416393 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.44
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5