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

• ChemBase编号: 834573
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N4O2S/c1-11(2)16-8-6-13(18(24)22(16)4)17(23)21(3)10-12-5-7-14-15(9-12)20-25-19-14/h5-9,11H,10H2,1-4H3
• InChIKey: OHMQNNCEBAAGFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4258604
• LogD (pH = 7.4): 2.4258606
• Log P: 2.4258606
• 摩尔折射率: 100.5416 cm^3
• 极化性: 38.094326 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4