6-(3-chlorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 546486
• 分子式: C18H15ClN4OS2
• 平均质量: 402.9209
• 单一同位素质量: 402.0375808
• SMILES: n12c(C(=O)NC(c3nc(cs3)C)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cn2c(n1)scc2C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C18H15ClN4OS2/c1-10-8-25-17(20-10)11(2)21-16(24)15-9-26-18-22-14(7-23(15)18)12-4-3-5-13(19)6-12/h3-9,11H,1-2H3,(H,21,24)
• InChIKey: KIZYAZJIHDQJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.847476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.579524
• LogD (pH = 7.4): 3.5812335
• Log P: 3.5812554
• 摩尔折射率: 115.1674 cm^3
• 极化性: 40.470913 Å^3
• 极化表面积: 59.29 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: 4.46
• LOG S: -6.95
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4