N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxyquinoline-4-carboxamide

• ChemBase编号: 546535
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H16N4O2S/c1-23-15-8-13(12-4-2-3-5-14(12)20-15)16(22)18-9-11-10-21-6-7-24-17(21)19-11/h2-5,8,10H,6-7,9H2,1H3,(H,18,22)
• InChIKey: IXFUWELZOGGEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxyquinoline-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxyquinoline-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methoxyquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.396759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3923643
• LogD (pH = 7.4): 2.4338539
• Log P: 2.4344108
• 摩尔折射率: 93.1394 cm^3
• 极化性: 36.483974 Å^3
• 极化表面积: 69.04 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: 1.31
• LOG S: -2.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4