6-(3-chlorophenyl)-N-ethyl-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 590999
• 分子式: C15H14ClN3OS
• 平均质量: 319.80916
• 单一同位素质量: 319.05461076
• SMILES: n12c(C(=O)N(CC)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C15H14ClN3OS/c1-3-18(2)14(20)13-9-21-15-17-12(8-19(13)15)10-5-4-6-11(16)7-10/h4-9H,3H2,1-2H3
• InChIKey: AVEKOASPJJWSQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0035841
• LogD (pH = 7.4): 3.0051525
• Log P: 3.0051727
• 摩尔折射率: 96.5793 cm^3
• 极化性: 33.158424 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 3.01
• LOG S: -4.85
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2