N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 365559
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H16N4O2S/c1-10-11(2)25-18-20-12(9-22(10)18)8-19-17(24)14-7-16(23)21-15-6-4-3-5-13(14)15/h3-7,9H,8H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: VBWYRPZKFUVTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.360251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9315722
• LogD (pH = 7.4): 1.9757402
• Log P: 1.976335
• 摩尔折射率: 109.7481 cm^3
• 极化性: 35.81927 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.31
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3