N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 795243
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc3c(nsn3)cc2)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H16N4O2S/c1-22(10-11-6-7-14-16(8-11)21-25-20-14)17(23)9-15-12-4-2-3-5-13(12)18(24)19-15/h2-8,15H,9-10H2,1H3,(H,19,24)
• InChIKey: KIUVSAZDTRZXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.245004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0820642
• LogD (pH = 7.4): 2.0820642
• Log P: 2.0820644
• 摩尔折射率: 95.7525 cm^3
• 极化性: 36.903347 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4