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

• ChemBase编号: 736795
• 分子式: C18H18ClN3OS
• 平均质量: 359.87302
• 单一同位素质量: 359.08591089
• SMILES: n12c(C(=O)N(CC(=C)C)CC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CC(=C)C
• InChI: InChI=1S/C18H18ClN3OS/c1-4-21(9-12(2)3)17(23)16-11-24-18-20-15(10-22(16)18)13-5-7-14(19)8-6-13/h5-8,10-11H,2,4,9H2,1,3H3
• InChIKey: PICSRANCHOYLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-ethyl-N-(2-methyl-2-propen-1-yl)imidazo[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): 3.9781885
• LogD (pH = 7.4): 3.9797635
• Log P: 3.9797838
• 摩尔折射率: 110.024 cm^3
• 极化性: 38.43365 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.38
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4