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

• ChemBase编号: 320591
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCC(=C)C
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCC(=C)C
• InChI: InChI=1S/C18H19N3OS/c1-4-13-5-7-14(8-6-13)15-10-21-16(11-23-18(21)20-15)17(22)19-9-12(2)3/h5-8,10-11H,2,4,9H2,1,3H3,(H,19,22)
• InChIKey: BFPUHDFGRYVDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-(2-methylprop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-(2-methylprop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-(2-methyl-2-propen-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.01646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7516055
• LogD (pH = 7.4): 3.7532244
• Log P: 3.753245
• 摩尔折射率: 105.2161 cm^3
• 极化性: 36.495506 Å^3
• 极化表面积: 46.4 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: 1
• Log P: 4.83
• LOG S: -6.12
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4