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

• ChemBase编号: 826978
• 分子式: C20H25ClN4OS
• 平均质量: 404.9567
• 单一同位素质量: 404.14376012
• SMILES: n12c(C(=O)N(CCN(CC)CC)CC)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)CCN(CC)CC
• InChI: InChI=1S/C20H25ClN4OS/c1-4-23(5-2)11-12-24(6-3)19(26)18-14-27-20-22-17(13-25(18)20)15-9-7-8-10-16(15)21/h7-10,13-14H,4-6,11-12H2,1-3H3
• InChIKey: MEHUGHOFOCIJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-ethylimidazo[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): 0.5288563
• LogD (pH = 7.4): 2.117739
• Log P: 3.737433
• 摩尔折射率: 124.0956 cm^3
• 极化性: 43.898464 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.25
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4