N-(2-methoxy-2-methylpropyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 533177
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n12c(nc(c2)c2ccc(cc2)C)scc1C(=O)NCC(OC)(C)C
• Canonical SMILES: COC(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-5-7-13(8-6-12)14-9-21-15(10-24-17(21)20-14)16(22)19-11-18(2,3)23-4/h5-10H,11H2,1-4H3,(H,19,22)
• InChIKey: FFHUKSBDDYWALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-2-methylpropyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2-methoxy-2-methylpropyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-methoxy-2-methylpropyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.979852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9825954
• LogD (pH = 7.4): 2.9842207
• Log P: 2.9842415
• 摩尔折射率: 107.2709 cm^3
• 极化性: 37.423954 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.9
• LOG S: -5.54
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4