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

• ChemBase编号: 653131
• 分子式: C16H16ClN3O2S
• 平均质量: 349.83514
• 单一同位素质量: 349.06517545
• SMILES: n12c(C(=O)N(CCOC)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H16ClN3O2S/c1-19(6-7-22-2)15(21)14-10-23-16-18-13(9-20(14)16)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3
• InChIKey: GGCMDNYZIDXKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5998023
• LogD (pH = 7.4): 2.6013691
• Log P: 2.6013892
• 摩尔折射率: 102.8742 cm^3
• 极化性: 35.70753 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.45
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4