N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 443899
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H14N4O2S/c1-22(10-11-6-7-15-16(8-11)21-25-20-15)18(24)13-9-17(23)19-14-5-3-2-4-12(13)14/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: FYCWRRNINPUSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5967407
• LogD (pH = 7.4): 2.5967407
• Log P: 2.5967412
• 摩尔折射率: 97.989 cm^3
• 极化性: 36.932728 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: 1.72
• LOG S: -3.22
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3