N-[2-methyl-2-(morpholin-4-yl)propyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 376367
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-20(2,23-8-10-26-11-9-23)14-21-18(25)17-13-27-19-22-16(12-24(17)19)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,25)
• InChIKey: MDXZQAYWXJXZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.990895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.364375
• LogD (pH = 7.4): 2.276372
• Log P: 2.3179398
• 摩尔折射率: 118.2798 cm^3
• 极化性: 41.984272 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.28
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5