6-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 854038
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: n12c(C(=O)N(CCN(C)C)CC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CCN(C)C
• InChI: InChI=1S/C18H21ClN4OS/c1-4-22(10-9-21(2)3)17(24)16-12-25-18-20-15(11-23(16)18)13-5-7-14(19)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: FPZOOHVGDDVRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-[2-(dimethylamino)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): 0.16792713
• LogD (pH = 7.4): 1.9248929
• Log P: 3.023817
• 摩尔折射率: 114.5984 cm^3
• 极化性: 40.20407 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.62
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4