6-(2-chlorophenyl)-N-[2-(pyridin-3-yloxy)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 477660
• 分子式: C20H17ClN4O2S
• 平均质量: 412.89258
• 单一同位素质量: 412.07607448
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN4O2S/c1-13(27-14-5-4-8-22-10-14)9-23-19(26)18-12-28-20-24-17(11-25(18)20)15-6-2-3-7-16(15)21/h2-8,10-13H,9H2,1H3,(H,23,26)
• InChIKey: KKQOWGJYPSYMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[2-(pyridin-3-yloxy)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[2-(pyridin-3-yloxy)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[2-(3-pyridinyloxy)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1983938
• LogD (pH = 7.4): 3.2666817
• Log P: 3.2676408
• 摩尔折射率: 119.7481 cm^3
• 极化性: 42.553257 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.2
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6